(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C20H26N2O3 — CID 6549662

IUPAC(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCCC3=CCCCC3)CC2=O)cc1
InChIInChI=1S/C20H26N2O3/c1-25-18-9-7-17(8-10-18)22-14-16(13-19(22)23)20(24)21-12-11-15-5-3-2-4-6-15/h5,7-10,16H,2-4,6,11-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyNEEPMUYLYPMFEQ-INIZCTEOSA-N
MW342.44 g/mol
LogP3.05
Rot. Bonds6

About (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 6549662) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID6549662
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCCC3=CCCCC3)CC2=O)cc1
InChIInChI=1S/C20H26N2O3/c1-25-18-9-7-17(8-10-18)22-14-16(13-19(22)23)20(24)21-12-11-15-5-3-2-4-6-15/h5,7-10,16H,2-4,6,11-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyNEEPMUYLYPMFEQ-INIZCTEOSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090579
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188452
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42943937
N-(2-aminoethyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42652621
N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785674
(3S)-N-ethyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673036
N-(3-aminopropyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785660
1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182315
N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188623
N-(3-aminopropyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119408774
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146370
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46684610

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 6549662) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)NCCC3=CCCCC3)CC2=O)cc1.
What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NEEPMUYLYPMFEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-25-18-9-7-17(8-10-18)22-14-16(13-19(22)23)20(24)21-12-11-15-5-3-2-4-6-15/h5,7-10,16H,2-4,6,11-14H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6549662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).