NP-MRD: Showing NP-Card for 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone (NP0338061)

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Record Information

Version

2.0

Created at

2024-09-11 13:40:00 UTC

Updated at

2024-09-11 13:40:00 UTC

NP-MRD ID

NP0338061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone

Description

1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061311342D          

 13 14  0  0  0  0            999 V2000
    2.5417    3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CC(C(C)=O)=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-3-9-7-10(8(2)13)11-5-4-6-12(9)11/h7H,3-6H2,1-2H3

> <INCHI_KEY>
ZBWDGLUDPXAPPN-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.741794625413394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-ethyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.8050880660000002

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.03883851707958

> <JCHEM_PKA_STRONGEST_BASIC>
-7.489148176387978

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
53.732099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-ethyl-6,7-dihydro-5H-pyrrolizin-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.745   5.871   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.281  -1.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.775   4.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370   3.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.775  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299   3.262   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.835   2.786   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.745  -1.839   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4   11                                                       
CONECT    6    4   12                                                       
CONECT    7    9   10                                                       
CONECT    8    2   10   13                                                  
CONECT    9    3    7   12                                                  
CONECT   10    7    8   11                                                  
CONECT   11    5   10   12                                                  
CONECT   12    6    9   11                                                  
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅NO

Average Mass

177.2429 Da

Monoisotopic Mass

177.11536 Da

IUPAC Name

1-(5-ethyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one

Traditional Name

1-(3-ethyl-6,7-dihydro-5H-pyrrolizin-1-yl)ethanone

CAS Registry Number

Not Available

SMILES

CCC1=CC(C(C)=O)=C2CCCN12

InChI Identifier

InChI=1S/C11H15NO/c1-3-9-7-10(8(2)13)11-5-4-6-12(9)11/h7H,3-6H2,1-2H3

InChI Key

ZBWDGLUDPXAPPN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizines

Sub Class

Not Available

Direct Parent

Pyrrolizines

Alternative Parents

Substituents

Pyrrolizine
Aryl ketone
Aryl alkyl ketone
Substituted pyrrole
Pyrrole
Vinylogous amide
Heteroaromatic compound
Ketone
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.16	ALOGPS
logP	1.81	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	16.04	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.73 m³·mol⁻¹	ChemAxon
Polarizability	20.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040019

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019701

KNApSAcK ID

Not Available

Chemspider ID

30777397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86127017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone (NP0338061)

MOL for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

3D MOL for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

3D SDF for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

3D-SDF for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

PDB for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

3D PDB for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

SMILES for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

INCHI for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

Structure for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)

3D Structure for NP0338061 (1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone)