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

C13H15NO3 — CID 138974801

IUPACmethyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-17-13(16)10-7-8-11(15)14-12(10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,14,15)/t10-,12+/m0/s1
InChIKeyNDCXEPDAQVYYJG-CMPLNLGQSA-N
MW233.27 g/mol
LogP1.43
Rot. Bonds2

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

methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate (PubChem CID 138974801) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate
PubChem CID138974801
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-17-13(16)10-7-8-11(15)14-12(10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,14,15)/t10-,12+/m0/s1
InChIKeyNDCXEPDAQVYYJG-CMPLNLGQSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate (CID 138974801) is methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate is COC(=O)[C@H]1CCC(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate?
The InChIKey is NDCXEPDAQVYYJG-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-13(16)10-7-8-11(15)14-12(10)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,14,15)/t10-,12+/m0/s1.
What are the key properties of methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate?
methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-6-oxo-2-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 138974801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).