(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one

C13H20N2O — CID 162729093

IUPAC(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one
SMILESC=C(C)/C(C)=C(\C)[C@H]1CNC(=O)[C@@H]1C(=C)N
InChIInChI=1S/C13H20N2O/c1-7(2)8(3)9(4)11-6-15-13(16)12(11)10(5)14/h11-12H,1,5-6,14H2,2-4H3,(H,15,16)/b9-8+/t11-,12-/m1/s1
InChIKeyBCNQPBPNIFGEPA-SVKHLYGUSA-N
MW220.32 g/mol
LogP1.73
Rot. Bonds3

About (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one

(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one (PubChem CID 162729093) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one
PubChem CID162729093
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one
SMILESC=C(C)/C(C)=C(\C)[C@H]1CNC(=O)[C@@H]1C(=C)N
InChIInChI=1S/C13H20N2O/c1-7(2)8(3)9(4)11-6-15-13(16)12(11)10(5)14/h11-12H,1,5-6,14H2,2-4H3,(H,15,16)/b9-8+/t11-,12-/m1/s1
InChIKeyBCNQPBPNIFGEPA-SVKHLYGUSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one
CID 141031170
1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]-2-cyclopropylethanone
CID 144740180

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one (CID 162729093) is (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one is C=C(C)/C(C)=C(\C)[C@H]1CNC(=O)[C@@H]1C(=C)N.
What is the InChIKey of (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one?
The InChIKey is BCNQPBPNIFGEPA-SVKHLYGUSA-N. The full InChI is InChI=1S/C13H20N2O/c1-7(2)8(3)9(4)11-6-15-13(16)12(11)10(5)14/h11-12H,1,5-6,14H2,2-4H3,(H,15,16)/b9-8+/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one?
(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one has a molecular weight of 220.32 g/mol, XLogP of 1.73, 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-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 162729093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).