(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide

C20H21ClN2O4 — CID 94079963

IUPAC(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H21ClN2O4/c1-26-17-8-3-13(11-18(17)27-2)12-22-19(24)16-9-10-23(20(16)25)15-6-4-14(21)5-7-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyGPRXKJBEABFLEL-INIZCTEOSA-N
MW388.85 g/mol
LogP3.03
Rot. Bonds6

About (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 94079963) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID94079963
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H21ClN2O4/c1-26-17-8-3-13(11-18(17)27-2)12-22-19(24)16-9-10-23(20(16)25)15-6-4-14(21)5-7-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyGPRXKJBEABFLEL-INIZCTEOSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797741
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797734
1-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797712
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797727
2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125153572
(3S)-1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330917
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079870
(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94490782
(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079978
1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048883
(3R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331110

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide (CID 94079963) is (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is GPRXKJBEABFLEL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-26-17-8-3-13(11-18(17)27-2)12-22-19(24)16-9-10-23(20(16)25)15-6-4-14(21)5-7-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 388.85 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94079963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).