(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid

C20H22N2O4 — CID 122038742

IUPAC(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CN3CCC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C20H22N2O4/c1-26-17-9-7-15(8-10-17)19(23)21-16-5-2-4-14(12-16)13-22-11-3-6-18(22)20(24)25/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyCIHYATUHAJNPQY-SFHVURJKSA-N
MW354.41 g/mol
LogP3.00
Rot. Bonds6

About (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038742) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038742
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CN3CCC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C20H22N2O4/c1-26-17-9-7-15(8-10-17)19(23)21-16-5-2-4-14(12-16)13-22-11-3-6-18(22)20(24)25/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyCIHYATUHAJNPQY-SFHVURJKSA-N
XLogP3.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 120897030
(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038743
1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]piperidine-2-carboxylic acid
CID 122040449
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985629
1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125504
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-N-phenylbenzamide
CID 40795104
1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560118
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 44536805
1-[[3-[(2,3,4-trimethoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985295
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 122038742) is (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(=O)Nc2cccc(CN3CCC[C@H]3C(=O)O)c2)cc1.
What is the InChIKey of (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CIHYATUHAJNPQY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-17-9-7-15(8-10-17)19(23)21-16-5-2-4-14(12-16)13-22-11-3-6-18(22)20(24)25/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).