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

C13H15NO4 — CID 9549881

IUPACmethyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
SMILESC[C@@H]1[C@H]([C@@H](NC(=O)O1)C2=CC=CC=C2)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-8-10(12(15)17-2)11(14-13(16)18-8)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,14,16)/t8-,10-,11+/m1/s1
InChIKeyYKGSFWJBAXDIPM-IEBDPFPHSA-N
MW249.26 g/mol
LogP1.50
Rot. Bonds3

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

methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate (PubChem CID 9549881) has the molecular formula C13H15NO4 and a molecular weight of 249.26 g/mol. Its IUPAC name is methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
PubChem CID9549881
Molecular FormulaC13H15NO4
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC Namemethyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
SMILESC[C@@H]1[C@H]([C@@H](NC(=O)O1)C2=CC=CC=C2)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-8-10(12(15)17-2)11(14-13(16)18-8)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,14,16)/t8-,10-,11+/m1/s1
InChIKeyYKGSFWJBAXDIPM-IEBDPFPHSA-N
XLogP1.50
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity325

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
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Prop-2-enyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
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Prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
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4-Phenyl-1,3-oxazinan-2-one
CID 12163896
Dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate
CID 10541888
Prop-2-enyl 2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759048
Prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759080
Methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate
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3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 7009108

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate (CID 9549881) is methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate is C[C@@H]1[C@H]([C@@H](NC(=O)O1)C2=CC=CC=C2)C(=O)OC.
What is the InChIKey of methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate?
The InChIKey is YKGSFWJBAXDIPM-IEBDPFPHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-10(12(15)17-2)11(14-13(16)18-8)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,14,16)/t8-,10-,11+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate?
methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate has a molecular weight of 249.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate is sourced from PubChem (CID 9549881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).