(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide

C13H19FN2O2 — CID 162729119

IUPAC(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide
SMILESC=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(N)=O
InChIInChI=1S/C13H19FN2O2/c1-5-8(7(2)13(3,4)14)9-6-16-12(18)10(9)11(15)17/h5,9-10H,1,6H2,2-4H3,(H2,15,17)(H,16,18)/b8-7-/t9-,10+/m1/s1
InChIKeyIQUKEMRQFKJCEZ-LKMPMBSTSA-N
MW254.30 g/mol
LogP1.08
Rot. Bonds4

About (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 162729119) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID162729119
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide
SMILESC=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(N)=O
InChIInChI=1S/C13H19FN2O2/c1-5-8(7(2)13(3,4)14)9-6-16-12(18)10(9)11(15)17/h5,9-10H,1,6H2,2-4H3,(H2,15,17)(H,16,18)/b8-7-/t9-,10+/m1/s1
InChIKeyIQUKEMRQFKJCEZ-LKMPMBSTSA-N
XLogP1.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[(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
(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
ethane;4-methyl-3-[(5E)-5-[(Z)-prop-1-enyl]octa-1,5,7-trien-4-yl]pyrrolidin-2-one
CID 141817253
3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]pyrrolidin-2-one
CID 141874958
4-Methyl-2,3,3a,7a-tetrahydroisoindol-1-one
CID 146179537
(3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide
CID 154673362

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide (CID 162729119) is (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide is C=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(N)=O.
What is the InChIKey of (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is IQUKEMRQFKJCEZ-LKMPMBSTSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-5-8(7(2)13(3,4)14)9-6-16-12(18)10(9)11(15)17/h5,9-10H,1,6H2,2-4H3,(H2,15,17)(H,16,18)/b8-7-/t9-,10+/m1/s1.
What are the key properties of (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 254.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 162729119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).