2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid

C20H21NO4 — CID 125457206

IUPAC2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
SMILESC[C@H]1C[C@H](c2ccccc2C(=O)O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-14-11-16(17-9-5-6-10-18(17)19(22)23)12-21(14)20(24)25-13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,22,23)/t14-,16-/m0/s1
InChIKeyPCLJREDBDWAXHT-HOCLYGCPSA-N
MW339.39 g/mol
LogP3.90
Rot. Bonds4

About 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid

2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid (PubChem CID 125457206) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
PubChem CID125457206
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
SMILESC[C@H]1C[C@H](c2ccccc2C(=O)O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-14-11-16(17-9-5-6-10-18(17)19(22)23)12-21(14)20(24)25-13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,22,23)/t14-,16-/m0/s1
InChIKeyPCLJREDBDWAXHT-HOCLYGCPSA-N
XLogP3.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
CID 125457017
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl (2R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 154193684

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid (CID 125457206) is 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid is C[C@H]1C[C@H](c2ccccc2C(=O)O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid?
The InChIKey is PCLJREDBDWAXHT-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-11-16(17-9-5-6-10-18(17)19(22)23)12-21(14)20(24)25-13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,22,23)/t14-,16-/m0/s1.
What are the key properties of 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid?
2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 125457206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).