methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate

C16H20N2O4 — CID 101252237

IUPACmethyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)CC[C@@](C)(NC(C)=O)C(=O)N1
InChIInChI=1S/C16H20N2O4/c1-11(19)17-15(2)9-10-16(14(21)22-3,18-13(15)20)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,17,19)(H,18,20)/t15-,16+/m1/s1
InChIKeyJNKTYURFBVPCAU-CVEARBPZSA-N
MW304.35 g/mol
LogP0.86
Rot. Bonds3

About methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate

methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate (PubChem CID 101252237) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate
PubChem CID101252237
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)CC[C@@](C)(NC(C)=O)C(=O)N1
InChIInChI=1S/C16H20N2O4/c1-11(19)17-15(2)9-10-16(14(21)22-3,18-13(15)20)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,17,19)(H,18,20)/t15-,16+/m1/s1
InChIKeyJNKTYURFBVPCAU-CVEARBPZSA-N
XLogP0.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (2R)-2-phenyloxolane-2-carboxylate
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N-(3-methyl-2-oxoazetidin-3-yl)acetamide
CID 105428339
methyl 3-hydroxy-4,4-dimethyl-5-oxo-2,2-diphenyloxolane-3-carboxylate
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CID 125471809

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate (CID 101252237) is methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate is COC(=O)[C@@]1(c2ccccc2)CC[C@@](C)(NC(C)=O)C(=O)N1.
What is the InChIKey of methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate?
The InChIKey is JNKTYURFBVPCAU-CVEARBPZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(19)17-15(2)9-10-16(14(21)22-3,18-13(15)20)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,17,19)(H,18,20)/t15-,16+/m1/s1.
What are the key properties of methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate?
methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-acetamido-5-methyl-6-oxo-2-phenylpiperidine-2-carboxylate is sourced from PubChem (CID 101252237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).