(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one

C14H21FN2O — CID 162729095

IUPAC(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one
SMILESC=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(=C)N
InChIInChI=1S/C14H21FN2O/c1-6-10(8(2)14(4,5)15)11-7-17-13(18)12(11)9(3)16/h6,11-12H,1,3,7,16H2,2,4-5H3,(H,17,18)/b10-8-/t11-,12-/m1/s1
InChIKeyVOWCPQDCMPVBHG-NRCZCXPTSA-N
MW252.33 g/mol
LogP2.07
Rot. Bonds4

About (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one

(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one (PubChem CID 162729095) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one
PubChem CID162729095
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one
SMILESC=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(=C)N
InChIInChI=1S/C14H21FN2O/c1-6-10(8(2)14(4,5)15)11-7-17-13(18)12(11)9(3)16/h6,11-12H,1,3,7,16H2,2,4-5H3,(H,17,18)/b10-8-/t11-,12-/m1/s1
InChIKeyVOWCPQDCMPVBHG-NRCZCXPTSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.07
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

N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide
CID 134409808
(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-[(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
3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrrolidin-2-one
CID 141874958

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one (CID 162729095) is (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one is C=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(=C)N.
What is the InChIKey of (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one?
The InChIKey is VOWCPQDCMPVBHG-NRCZCXPTSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-6-10(8(2)14(4,5)15)11-7-17-13(18)12(11)9(3)16/h6,11-12H,1,3,7,16H2,2,4-5H3,(H,17,18)/b10-8-/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one?
(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.07, 4 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-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 162729095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).