(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide

C15H24N2O — CID 70890506

IUPAC(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide
SMILESCC[C@@H]1CNC[C@H]1C(=O)N[C@@H](C)C1=CC=CCC1
InChIInChI=1S/C15H24N2O/c1-3-12-9-16-10-14(12)15(18)17-11(2)13-7-5-4-6-8-13/h4-5,7,11-12,14,16H,3,6,8-10H2,1-2H3,(H,17,18)/t11-,12+,14+/m0/s1
InChIKeyAGRXXKOLCSNUSE-OUCADQQQSA-N
MW248.37 g/mol
LogP2.01
Rot. Bonds4

About (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide

(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide (PubChem CID 70890506) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide
PubChem CID70890506
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide
SMILESCC[C@@H]1CNC[C@H]1C(=O)N[C@@H](C)C1=CC=CCC1
InChIInChI=1S/C15H24N2O/c1-3-12-9-16-10-14(12)15(18)17-11(2)13-7-5-4-6-8-13/h4-5,7,11-12,14,16H,3,6,8-10H2,1-2H3,(H,17,18)/t11-,12+,14+/m0/s1
InChIKeyAGRXXKOLCSNUSE-OUCADQQQSA-N
XLogP2.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

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

What is the IUPAC name of (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide (CID 70890506) is (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide is CC[C@@H]1CNC[C@H]1C(=O)N[C@@H](C)C1=CC=CCC1.
What is the InChIKey of (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide?
The InChIKey is AGRXXKOLCSNUSE-OUCADQQQSA-N. The full InChI is InChI=1S/C15H24N2O/c1-3-12-9-16-10-14(12)15(18)17-11(2)13-7-5-4-6-8-13/h4-5,7,11-12,14,16H,3,6,8-10H2,1-2H3,(H,17,18)/t11-,12+,14+/m0/s1.
What are the key properties of (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide?
(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide has a molecular weight of 248.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-4-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 70890506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).