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

C16H29FN2O2 — CID 162729103

IUPAC(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate
SMILESC=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(=C)N.CC.O
InChIInChI=1S/C14H21FN2O.C2H6.H2O/c1-6-10(8(2)14(4,5)15)11-7-17-13(18)12(11)9(3)16;1-2;/h6,11-12H,1,3,7,16H2,2,4-5H3,(H,17,18);1-2H3;1H2/b10-8-;;/t11-,12-;;/m1../s1
InChIKeyVOEMMJPJADNSIK-UZVOXOLZSA-N
MW300.42 g/mol
LogP2.27
Rot. Bonds4

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

(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate (PubChem CID 162729103) has the molecular formula C16H29FN2O2 and a molecular weight of 300.42 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;ethane;hydrate.

Molecular Properties

Compound Name(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate
PubChem CID162729103
Molecular FormulaC16H29FN2O2
Molecular Weight300.42 g/mol
Exact Mass300.22
IUPAC Name(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate
SMILESC=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(=C)N.CC.O
InChIInChI=1S/C14H21FN2O.C2H6.H2O/c1-6-10(8(2)14(4,5)15)11-7-17-13(18)12(11)9(3)16;1-2;/h6,11-12H,1,3,7,16H2,2,4-5H3,(H,17,18);1-2H3;1H2/b10-8-;;/t11-,12-;;/m1../s1
InChIKeyVOEMMJPJADNSIK-UZVOXOLZSA-N
XLogP2.27
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.27
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-[(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
N-[(2E,4Z)-1-fluorohepta-2,4,6-trien-2-yl]-1,3-dimethyl-2-oxo-4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine-3-carboxamide
CID 169898530
(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
ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide
CID 154673401
(3S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one
CID 162729092
(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-3,4-dimethylpenta-2,4-dien-2-yl]pyrrolidin-2-one
CID 162729093

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;ethane;hydrate?
The IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate (CID 162729103) is (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate.
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;ethane;hydrate?
The canonical SMILES for (3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate is C=C/C(=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(=C)N.CC.O.
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;ethane;hydrate?
The InChIKey is VOEMMJPJADNSIK-UZVOXOLZSA-N. The full InChI is InChI=1S/C14H21FN2O.C2H6.H2O/c1-6-10(8(2)14(4,5)15)11-7-17-13(18)12(11)9(3)16;1-2;/h6,11-12H,1,3,7,16H2,2,4-5H3,(H,17,18);1-2H3;1H2/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;ethane;hydrate?
(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate has a molecular weight of 300.42 g/mol, XLogP of 2.27, 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;ethane;hydrate is sourced from PubChem (CID 162729103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).