(3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one

C12H18N2O — CID 162729099

IUPAC(3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one
SMILESC=CC(=C(C)C)[C@H]1CNC(=O)[C@@H]1C(=C)N
InChIInChI=1S/C12H18N2O/c1-5-9(7(2)3)10-6-14-12(15)11(10)8(4)13/h5,10-11H,1,4,6,13H2,2-3H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyYASOLFKGTSIPCI-GHMZBOCLSA-N
MW206.29 g/mol
LogP1.34
Rot. Bonds3

About (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one

(3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one (PubChem CID 162729099) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one
PubChem CID162729099
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one
SMILESC=CC(=C(C)C)[C@H]1CNC(=O)[C@@H]1C(=C)N
InChIInChI=1S/C12H18N2O/c1-5-9(7(2)3)10-6-14-12(15)11(10)8(4)13/h5,10-11H,1,4,6,13H2,2-3H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyYASOLFKGTSIPCI-GHMZBOCLSA-N
XLogP1.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-(1-aminoethenyl)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]pyrrolidin-2-one
CID 154673392
(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one
CID 162729095
(3S,4S)-3-(1-aminoethenyl)-4-[(E)-5-fluoro-5-methyl-4-methylidenehex-2-en-2-yl]pyrrolidin-2-one
CID 162729097
(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 162729119
(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one
CID 166973422
(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide
CID 154673402
4-(1H-azepin-3-yl)pyrrolidin-2-one
CID 19105091
1,2,3,3a,4,5-Hexahydrocyclohepta[b]pyrrole-4-carboxamide
CID 70068515
2,3,3a,4-tetrahydro-1H-indole-3-carboxamide
CID 70094134
(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide
CID 70890506
4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide
CID 90989458
4-(4-Ethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine-3-carboxamide
CID 91369811

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one (CID 162729099) is (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one is C=CC(=C(C)C)[C@H]1CNC(=O)[C@@H]1C(=C)N.
What is the InChIKey of (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one?
The InChIKey is YASOLFKGTSIPCI-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18N2O/c1-5-9(7(2)3)10-6-14-12(15)11(10)8(4)13/h5,10-11H,1,4,6,13H2,2-3H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one?
(3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one has a molecular weight of 206.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1-aminoethenyl)-4-(4-methylpenta-1,3-dien-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 162729099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).