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

C14H19NO3 — CID 11064797

IUPACmethyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](c2ccccc2)C[C@@H]1CO
InChIInChI=1S/C14H19NO3/c1-18-14(17)15-8-7-12(9-13(15)10-16)11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyOPXMSCVCTJUPDV-QWHCGFSZSA-N
MW249.31 g/mol
LogP1.99
Rot. Bonds2

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

methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate (PubChem CID 11064797) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate
PubChem CID11064797
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](c2ccccc2)C[C@@H]1CO
InChIInChI=1S/C14H19NO3/c1-18-14(17)15-8-7-12(9-13(15)10-16)11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyOPXMSCVCTJUPDV-QWHCGFSZSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(4-Methylphenyl)-2-(piperidin-1-yl)propan-1-ol
CID 201864
2-(Methoxymethyl)-1-methyl-4-phenylpiperidine--hydrogen chloride (1/1)
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1-Piperidineethanol, beta-(alpha-methylbenzyl)-, hydrochloride
CID 3048981
1-Piperidineethanol, beta-benzyl-beta-methyl-, hydrochloride
CID 3048999
tert-butyl (3R)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 60068810
Methyl 2-benzyl-3-hydroxypiperidine-1-carboxylate
CID 44413822
3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate
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tert-Butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 10018204

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate?
The IUPAC name of methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate (CID 11064797) is methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate is COC(=O)N1CC[C@H](c2ccccc2)C[C@@H]1CO.
What is the InChIKey of methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate?
The InChIKey is OPXMSCVCTJUPDV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(17)15-8-7-12(9-13(15)10-16)11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate?
methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-(hydroxymethyl)-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 11064797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).