2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C21H22N2O5 — CID 125153572

IUPAC2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2CCN(c3ccc(C)cc3)C2=O)cc1C(=O)O
InChIInChI=1S/C21H22N2O5/c1-13-3-6-15(7-4-13)23-10-9-16(20(23)25)19(24)22-12-14-5-8-18(28-2)17(11-14)21(26)27/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)(H,26,27)/t16-/m0/s1
InChIKeyVFHADGJCRBBWDD-INIZCTEOSA-N
MW382.42 g/mol
LogP2.37
Rot. Bonds6

About 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 125153572) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID125153572
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2CCN(c3ccc(C)cc3)C2=O)cc1C(=O)O
InChIInChI=1S/C21H22N2O5/c1-13-3-6-15(7-4-13)23-10-9-16(20(23)25)19(24)22-12-14-5-8-18(28-2)17(11-14)21(26)27/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)(H,26,27)/t16-/m0/s1
InChIKeyVFHADGJCRBBWDD-INIZCTEOSA-N
XLogP2.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94079963
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
1-(4-methylphenyl)-2-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 60566003
N-benzyl-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 46048610
2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125153610
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46159234
(3S)-1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330917
1-(2-methoxyphenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 42853763
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079870

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 125153572) is 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is COc1ccc(CNC(=O)[C@@H]2CCN(c3ccc(C)cc3)C2=O)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VFHADGJCRBBWDD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-3-6-15(7-4-13)23-10-9-16(20(23)25)19(24)22-12-14-5-8-18(28-2)17(11-14)21(26)27/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)(H,26,27)/t16-/m0/s1.
What are the key properties of 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125153572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).