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

C20H21NO4 — CID 125457017

IUPAC3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
SMILESC[C@H]1C[C@H](c2cccc(C(=O)O)c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-14-10-18(16-8-5-9-17(11-16)19(22)23)12-21(14)20(24)25-13-15-6-3-2-4-7-15/h2-9,11,14,18H,10,12-13H2,1H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyMTBXJGCBRNIKJM-KSSFIOAISA-N
MW339.39 g/mol
LogP3.90
Rot. Bonds4

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

3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid (PubChem CID 125457017) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
PubChem CID125457017
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
SMILESC[C@H]1C[C@H](c2cccc(C(=O)O)c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-14-10-18(16-8-5-9-17(11-16)19(22)23)12-21(14)20(24)25-13-15-6-3-2-4-7-15/h2-9,11,14,18H,10,12-13H2,1H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyMTBXJGCBRNIKJM-KSSFIOAISA-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

2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
CID 125457206
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
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 (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl (2R,5S)-5-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 124523421

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid (CID 125457017) is 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid is C[C@H]1C[C@H](c2cccc(C(=O)O)c2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid?
The InChIKey is MTBXJGCBRNIKJM-KSSFIOAISA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-10-18(16-8-5-9-17(11-16)19(22)23)12-21(14)20(24)25-13-15-6-3-2-4-7-15/h2-9,11,14,18H,10,12-13H2,1H3,(H,22,23)/t14-,18-/m0/s1.
What are the key properties of 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid?
3-[(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 3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 125457017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).