4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C21H22N2O5 — CID 122019923

IUPAC4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2O5/c1-28-20(26)18-13-23(12-17(18)15-5-3-2-4-6-15)21(27)22-11-14-7-9-16(10-8-14)19(24)25/h2-10,17-18H,11-13H2,1H3,(H,22,27)(H,24,25)/t17-,18-/m1/s1
InChIKeyWXVQMHMLRXPBAH-QZTJIDSGSA-N
MW382.42 g/mol
LogP2.48
Rot. Bonds5

About 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122019923) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122019923
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2O5/c1-28-20(26)18-13-23(12-17(18)15-5-3-2-4-6-15)21(27)22-11-14-7-9-16(10-8-14)19(24)25/h2-10,17-18H,11-13H2,1H3,(H,22,27)(H,24,25)/t17-,18-/m1/s1
InChIKeyWXVQMHMLRXPBAH-QZTJIDSGSA-N
XLogP2.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020054
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020404
methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate
CID 166245865
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136433
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
methyl 1-oxido-4-phenylpiperidine-3-carboxylate
CID 87687004
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122019923) is 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid is COC(=O)[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is WXVQMHMLRXPBAH-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-28-20(26)18-13-23(12-17(18)15-5-3-2-4-6-15)21(27)22-11-14-7-9-16(10-8-14)19(24)25/h2-10,17-18H,11-13H2,1H3,(H,22,27)(H,24,25)/t17-,18-/m1/s1.
What are the key properties of 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).