methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate

C20H21NO4 — CID 10712120

IUPACmethyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)OC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-14-17(19(22)24-2)18(16-11-7-4-8-12-16)21(20(23)25-14)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3/t14-,17-,18+/m1/s1
InChIKeyOUQMXQYXUTZKEF-OLMNPRSZSA-N
MW339.39 g/mol
LogP3.56
Rot. Bonds4

About methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate

methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate (PubChem CID 10712120) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
PubChem CID10712120
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)OC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-14-17(19(22)24-2)18(16-11-7-4-8-12-16)21(20(23)25-14)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3/t14-,17-,18+/m1/s1
InChIKeyOUQMXQYXUTZKEF-OLMNPRSZSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-Benzylmethylphenidate
CID 52948224
(4S,5S,6R)-1-benzyl-2-keto-6-methyl-4-phenethyl-hexahydropyrimidine-5-carboxylic acid methyl ester
CID 16759673
methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759681
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44549112
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550819
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44550951
methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
CID 9549881
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
CID 24774528
3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 67995690
3-[(S)-1-Phenyl-propyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996093
3-[(S)-1-Phenyl-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996134

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate (CID 10712120) is methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate is COC(=O)[C@@H]1[C@@H](C)OC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate?
The InChIKey is OUQMXQYXUTZKEF-OLMNPRSZSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-17(19(22)24-2)18(16-11-7-4-8-12-16)21(20(23)25-14)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3/t14-,17-,18+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate?
methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-3-benzyl-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate is sourced from PubChem (CID 10712120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).