benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate

C20H20N2O3 — CID 125483095

IUPACbenzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate
SMILESN#Cc1ccc([C@@H]2CC[C@H](O)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H20N2O3/c21-12-15-6-8-17(9-7-15)19-11-10-18(23)13-22(19)20(24)25-14-16-4-2-1-3-5-16/h1-9,18-19,23H,10-11,13-14H2/t18-,19-/m0/s1
InChIKeyYPTKBZMSEJQJKU-OALUTQOASA-N
MW336.39 g/mol
LogP3.39
Rot. Bonds3

About benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate

benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate (PubChem CID 125483095) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate
PubChem CID125483095
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namebenzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate
SMILESN#Cc1ccc([C@@H]2CC[C@H](O)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H20N2O3/c21-12-15-6-8-17(9-7-15)19-11-10-18(23)13-22(19)20(24)25-14-16-4-2-1-3-5-16/h1-9,18-19,23H,10-11,13-14H2/t18-,19-/m0/s1
InChIKeyYPTKBZMSEJQJKU-OALUTQOASA-N
XLogP3.39
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate
CID 176894561
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 170903388
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
benzyl (2R,5R)-5-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 118193066
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286
benzyl (2R,4R)-2-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 165133490

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate (CID 125483095) is benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate is N#Cc1ccc([C@@H]2CC[C@H](O)CN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate?
The InChIKey is YPTKBZMSEJQJKU-OALUTQOASA-N. The full InChI is InChI=1S/C20H20N2O3/c21-12-15-6-8-17(9-7-15)19-11-10-18(23)13-22(19)20(24)25-14-16-4-2-1-3-5-16/h1-9,18-19,23H,10-11,13-14H2/t18-,19-/m0/s1.
What are the key properties of benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate?
benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 125483095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).