(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

C16H21NO4 — CID 178194460

IUPAC(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4/c1-11-9-17(12(2)8-14(11)15(18)19)16(20)21-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,18,19)/t11-,12-,14+/m0/s1
InChIKeyMDCUKQKPCZZROP-SGMGOOAPSA-N
MW291.35 g/mol
LogP2.75
Rot. Bonds3

About (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 178194460) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
PubChem CID178194460
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4/c1-11-9-17(12(2)8-14(11)15(18)19)16(20)21-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,18,19)/t11-,12-,14+/m0/s1
InChIKeyMDCUKQKPCZZROP-SGMGOOAPSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
CID 125457206
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 158629836
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl (2R,5R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 11521972
benzyl (2R,5S)-5-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 124523421
benzyl (2R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 154193684
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (CID 178194460) is (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is C[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is MDCUKQKPCZZROP-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-9-17(12(2)8-14(11)15(18)19)16(20)21-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,18,19)/t11-,12-,14+/m0/s1.
What are the key properties of (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 178194460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).