benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate

C20H23NO3 — CID 174161379

IUPACbenzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
SMILESC[C@@]1(O)CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H23NO3/c1-20(23)12-13-21(18(14-20)17-10-6-3-7-11-17)19(22)24-15-16-8-4-2-5-9-16/h2-11,18,23H,12-15H2,1H3/t18-,20+/m0/s1
InChIKeyWKQKUDZCVXZMDB-AZUAARDMSA-N
MW325.41 g/mol
LogP3.91
Rot. Bonds3

About benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate

benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate (PubChem CID 174161379) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
PubChem CID174161379
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namebenzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
SMILESC[C@@]1(O)CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H23NO3/c1-20(23)12-13-21(18(14-20)17-10-6-3-7-11-17)19(22)24-15-16-8-4-2-5-9-16/h2-11,18,23H,12-15H2,1H3/t18-,20+/m0/s1
InChIKeyWKQKUDZCVXZMDB-AZUAARDMSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 176842241
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate
CID 70898573
benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 170903388
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl 2-(cyclopropanecarbonyl)-4,4-dimethylpiperidine-1-carboxylate;molecular hydrogen
CID 144945092
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate (CID 174161379) is benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate is C[C@@]1(O)CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate?
The InChIKey is WKQKUDZCVXZMDB-AZUAARDMSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(23)12-13-21(18(14-20)17-10-6-3-7-11-17)19(22)24-15-16-8-4-2-5-9-16/h2-11,18,23H,12-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate?
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 174161379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).