(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate

C14H26N2O2 — CID 162729101

IUPAC(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate
SMILESC=C(C)/C=C(\C)[C@H]1CNC(=O)[C@@H]1C(=C)N.CC.O
InChIInChI=1S/C12H18N2O.C2H6.H2O/c1-7(2)5-8(3)10-6-14-12(15)11(10)9(4)13;1-2;/h5,10-11H,1,4,6,13H2,2-3H3,(H,14,15);1-2H3;1H2/b8-5+;;/t10-,11-;;/m1../s1
InChIKeyXLJJOWZCPOVRRD-DXHBVGMLSA-N
MW254.37 g/mol
LogP1.54
Rot. Bonds3

About (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate

(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate (PubChem CID 162729101) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate.

Molecular Properties

Compound Name(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate
PubChem CID162729101
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate
SMILESC=C(C)/C=C(\C)[C@H]1CNC(=O)[C@@H]1C(=C)N.CC.O
InChIInChI=1S/C12H18N2O.C2H6.H2O/c1-7(2)5-8(3)10-6-14-12(15)11(10)9(4)13;1-2;/h5,10-11H,1,4,6,13H2,2-3H3,(H,14,15);1-2H3;1H2/b8-5+;;/t10-,11-;;/m1../s1
InChIKeyXLJJOWZCPOVRRD-DXHBVGMLSA-N
XLogP1.54
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.54
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
(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-(2-oxopyrrolidin-3-yl)-6-propan-2-yl-1H-pyridin-2-one
CID 123447727
ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide
CID 154673401

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate?
The IUPAC name of (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate (CID 162729101) is (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate.
What is the SMILES notation for (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate?
The canonical SMILES for (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate is C=C(C)/C=C(\C)[C@H]1CNC(=O)[C@@H]1C(=C)N.CC.O.
What is the InChIKey of (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate?
The InChIKey is XLJJOWZCPOVRRD-DXHBVGMLSA-N. The full InChI is InChI=1S/C12H18N2O.C2H6.H2O/c1-7(2)5-8(3)10-6-14-12(15)11(10)9(4)13;1-2;/h5,10-11H,1,4,6,13H2,2-3H3,(H,14,15);1-2H3;1H2/b8-5+;;/t10-,11-;;/m1../s1.
What are the key properties of (3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate?
(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate has a molecular weight of 254.37 g/mol, XLogP of 1.54, 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)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate is sourced from PubChem (CID 162729101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).