methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate

C16H23NO3 — CID 79037956

IUPACmethyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC(C)(O)c2ccccc2)C1
InChIInChI=1S/C16H23NO3/c1-16(19,14-8-4-3-5-9-14)12-17-10-6-7-13(11-17)15(18)20-2/h3-5,8-9,13,19H,6-7,10-12H2,1-2H3/t13-,16?/m0/s1
InChIKeyKJZRFAJWJYDBSZ-KNVGNIICSA-N
MW277.36 g/mol
LogP1.78
Rot. Bonds4

About methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate

methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate (PubChem CID 79037956) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate
PubChem CID79037956
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC(C)(O)c2ccccc2)C1
InChIInChI=1S/C16H23NO3/c1-16(19,14-8-4-3-5-9-14)12-17-10-6-7-13(11-17)15(18)20-2/h3-5,8-9,13,19H,6-7,10-12H2,1-2H3/t13-,16?/m0/s1
InChIKeyKJZRFAJWJYDBSZ-KNVGNIICSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-hydroxy-2-methylpropyl)piperidine-3-carboxylate
CID 78946871
1-(2-methoxy-2,2-diphenylethyl)piperidine-3-carboxylic acid
CID 174416166
methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate
CID 115537498
2-phenyl-1-(3-propoxypiperidin-1-yl)propan-2-ol
CID 62375325
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl 2-[4-(2-hydroxy-2-phenylpropyl)morpholin-2-yl]acetate
CID 79827517
1-[3-[1-(ethylamino)ethyl]piperidin-1-yl]-2-phenylpropan-2-ol
CID 63854628
methyl 1-(quinolin-4-ylmethyl)piperidine-3-carboxylate
CID 115537032
1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid
CID 87214204
methyl 1-(2,2-dimethylpropyl)pyrrolidine-3-carboxylate
CID 59172147
1-(2-hydroxy-2-phenylpropyl)piperidine-4-carboxamide
CID 62373973
methyl (3S)-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylate
CID 79038488

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate (CID 79037956) is methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(CC(C)(O)c2ccccc2)C1.
What is the InChIKey of methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate?
The InChIKey is KJZRFAJWJYDBSZ-KNVGNIICSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(19,14-8-4-3-5-9-14)12-17-10-6-7-13(11-17)15(18)20-2/h3-5,8-9,13,19H,6-7,10-12H2,1-2H3/t13-,16?/m0/s1.
What are the key properties of methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate?
methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate is sourced from PubChem (CID 79037956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).