3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C21H22N2O6 — CID 125148351

IUPAC3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(N2C[C@H](C(=O)NCc3cccc(C(=O)O)c3)CC2=O)cc1OC
InChIInChI=1S/C21H22N2O6/c1-28-17-7-6-16(10-18(17)29-2)23-12-15(9-19(23)24)20(25)22-11-13-4-3-5-14(8-13)21(26)27/h3-8,10,15H,9,11-12H2,1-2H3,(H,22,25)(H,26,27)/t15-/m1/s1
InChIKeyHIFLKJZSGJWULQ-OAHLLOKOSA-N
MW398.42 g/mol
LogP2.07
Rot. Bonds7

About 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 125148351) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID125148351
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(N2C[C@H](C(=O)NCc3cccc(C(=O)O)c3)CC2=O)cc1OC
InChIInChI=1S/C21H22N2O6/c1-28-17-7-6-16(10-18(17)29-2)23-12-15(9-19(23)24)20(25)22-11-13-4-3-5-14(8-13)21(26)27/h3-8,10,15H,9,11-12H2,1-2H3,(H,22,25)(H,26,27)/t15-/m1/s1
InChIKeyHIFLKJZSGJWULQ-OAHLLOKOSA-N
XLogP2.07
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745437
1-(3,4-dimethoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55815159
1-(3,4-dimethoxyphenyl)-5-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 46433351
N-benzyl-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46585682
5-[[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 119246300
1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55751622
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
1-(3,4-dimethoxyphenyl)-5-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 55567039
1-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46586700
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
(3S)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 51950357

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 125148351) is 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is COc1ccc(N2C[C@H](C(=O)NCc3cccc(C(=O)O)c3)CC2=O)cc1OC.
What is the InChIKey of 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HIFLKJZSGJWULQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-28-17-7-6-16(10-18(17)29-2)23-12-15(9-19(23)24)20(25)22-11-13-4-3-5-14(8-13)21(26)27/h3-8,10,15H,9,11-12H2,1-2H3,(H,22,25)(H,26,27)/t15-/m1/s1.
What are the key properties of 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125148351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).