4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C21H22N2O6 — CID 122020054

IUPAC4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C21H22N2O6/c1-29-20(27)18-12-23(11-17(18)14-6-8-16(24)9-7-14)21(28)22-10-13-2-4-15(5-3-13)19(25)26/h2-9,17-18,24H,10-12H2,1H3,(H,22,28)(H,25,26)/t17-,18+/m0/s1
InChIKeyXQSFBEIIXYFQRO-ZWKOTPCHSA-N
MW398.42 g/mol
LogP2.19
Rot. Bonds5

About 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020054) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020054
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C21H22N2O6/c1-29-20(27)18-12-23(11-17(18)14-6-8-16(24)9-7-14)21(28)22-10-13-2-4-15(5-3-13)19(25)26/h2-9,17-18,24H,10-12H2,1H3,(H,22,28)(H,25,26)/t17-,18+/m0/s1
InChIKeyXQSFBEIIXYFQRO-ZWKOTPCHSA-N
XLogP2.19
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
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
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020404
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 127265994
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020054) is 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid is COC(=O)[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H]1c1ccc(O)cc1.
What is the InChIKey of 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is XQSFBEIIXYFQRO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-29-20(27)18-12-23(11-17(18)14-6-8-16(24)9-7-14)21(28)22-10-13-2-4-15(5-3-13)19(25)26/h2-9,17-18,24H,10-12H2,1H3,(H,22,28)(H,25,26)/t17-,18+/m0/s1.
What are the key properties of 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).