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

C13H17NO2 — CID 51441743

IUPACmethyl (2S,4R)-2-phenylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@H](c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyHJYDTRNWYSGYKS-NEPJUHHUSA-N
MW219.28 g/mol
LogP1.90
Rot. Bonds2

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

methyl (2S,4R)-2-phenylpiperidine-4-carboxylate (PubChem CID 51441743) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2S,4R)-2-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-phenylpiperidine-4-carboxylate
PubChem CID51441743
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2S,4R)-2-phenylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@H](c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyHJYDTRNWYSGYKS-NEPJUHHUSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methylphenidate
CID 4158
Focalin
CID 154100
Methylphenidate Hydrochloride
CID 9280
Dexmethylphenidate
CID 154101
Normeperidine
CID 32414
Ethylphenidate
CID 3080846
4-Fluoromethylphenidate
CID 52944002
L-Threo-methylphenidate
CID 10657292
L-threo-Methylphenidate hydrochloride
CID 45259401
Methyl (R)-phenyl((S)-piperidin-2-yl)acetate
CID 3040629
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 4685119
(+/-)-threo-4'-Ethylmethylphenidate
CID 52947243

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl (2S,4R)-2-phenylpiperidine-4-carboxylate (CID 51441743) is methyl (2S,4R)-2-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4R)-2-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl (2S,4R)-2-phenylpiperidine-4-carboxylate is COC(=O)[C@@H]1CCN[C@H](c2ccccc2)C1.
What is the InChIKey of methyl (2S,4R)-2-phenylpiperidine-4-carboxylate?
The InChIKey is HJYDTRNWYSGYKS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-2-phenylpiperidine-4-carboxylate?
methyl (2S,4R)-2-phenylpiperidine-4-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 51441743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).