methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate

C14H17NO3 — CID 102519097

IUPACmethyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1C
InChIInChI=1S/C14H17NO3/c1-9-13(14(17)18-2)12(16)8-11(15-9)10-6-4-3-5-7-10/h3-7,9,11,13,15H,8H2,1-2H3/t9-,11-,13-/m0/s1
InChIKeyYWKMORDOMQKDBH-GAFUQQFSSA-N
MW247.29 g/mol
LogP1.47
Rot. Bonds2

About methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate

methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate (PubChem CID 102519097) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
PubChem CID102519097
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1C
InChIInChI=1S/C14H17NO3/c1-9-13(14(17)18-2)12(16)8-11(15-9)10-6-4-3-5-7-10/h3-7,9,11,13,15H,8H2,1-2H3/t9-,11-,13-/m0/s1
InChIKeyYWKMORDOMQKDBH-GAFUQQFSSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl 4-phenylimidazolidine-2-carboxylate
CID 121274928
methyl 2-methylidene-6-oxo-4-phenylpiperidine-3-carboxylate
CID 4050196
methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 792850
methyl (1R,3R,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98173141
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124925345
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
methyl (2S,4R)-2-phenylpiperidine-4-carboxylate
CID 51441743
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate (CID 102519097) is methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate is COC(=O)[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1C.
What is the InChIKey of methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate?
The InChIKey is YWKMORDOMQKDBH-GAFUQQFSSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-13(14(17)18-2)12(16)8-11(15-9)10-6-4-3-5-7-10/h3-7,9,11,13,15H,8H2,1-2H3/t9-,11-,13-/m0/s1.
What are the key properties of methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate?
methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 102519097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).