3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid

C29H32N2O5 — CID 142729240

IUPAC3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
SMILESCO[C@@H]1CN(c2cc(C)cc(C(=O)O)c2)CC[C@@H]1N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H32N2O5/c1-21-15-24(28(32)33)17-25(16-21)30-14-13-26(27(19-30)35-2)31(18-22-9-5-3-6-10-22)29(34)36-20-23-11-7-4-8-12-23/h3-12,15-17,26-27H,13-14,18-20H2,1-2H3,(H,32,33)/t26-,27+/m0/s1
InChIKeyHQWXMNIVTDNKLZ-RRPNLBNLSA-N
MW488.58 g/mol
LogP5.13
Rot. Bonds8

About 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid

3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid (PubChem CID 142729240) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
PubChem CID142729240
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
SMILESCO[C@@H]1CN(c2cc(C)cc(C(=O)O)c2)CC[C@@H]1N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H32N2O5/c1-21-15-24(28(32)33)17-25(16-21)30-14-13-26(27(19-30)35-2)31(18-22-9-5-3-6-10-22)29(34)36-20-23-11-7-4-8-12-23/h3-12,15-17,26-27H,13-14,18-20H2,1-2H3,(H,32,33)/t26-,27+/m0/s1
InChIKeyHQWXMNIVTDNKLZ-RRPNLBNLSA-N
XLogP5.13
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-benzyl-N-[1-(2-fluorophenyl)-3-methoxypiperidin-4-yl]carbamate
CID 141335263
benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzylcarbamate
CID 175103285
methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate
CID 86648714
benzyl N-benzyl-N-(3-fluoropiperidin-4-yl)carbamate
CID 68612218
benzyl-[(3S,4R)-3-methoxypiperidin-4-yl]carbamic acid
CID 168862112
(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid
CID 70048023
benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate
CID 91991943
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
CID 167445473
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 102354062
tert-butyl N-benzyl-N-[(3S,4S)-4-methoxypiperidin-3-yl]carbamate
CID 67080607
methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-2-carboxylate
CID 86648699

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid?
The IUPAC name of 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid (CID 142729240) is 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid is CO[C@@H]1CN(c2cc(C)cc(C(=O)O)c2)CC[C@@H]1N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid?
The InChIKey is HQWXMNIVTDNKLZ-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-21-15-24(28(32)33)17-25(16-21)30-14-13-26(27(19-30)35-2)31(18-22-9-5-3-6-10-22)29(34)36-20-23-11-7-4-8-12-23/h3-12,15-17,26-27H,13-14,18-20H2,1-2H3,(H,32,33)/t26-,27+/m0/s1.
What are the key properties of 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid?
3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid has a molecular weight of 488.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid is sourced from PubChem (CID 142729240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).