methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate

C12H12ClNO4 — CID 24976381

IUPACmethyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate
SMILESCOC(=O)C1CCOC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO4/c1-17-11(15)10-6-7-18-12(16)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3
InChIKeyOLDAEFUKTAEFGF-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.23
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate

methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate (PubChem CID 24976381) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate
PubChem CID24976381
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Namemethyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate
SMILESCOC(=O)C1CCOC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO4/c1-17-11(15)10-6-7-18-12(16)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3
InChIKeyOLDAEFUKTAEFGF-UHFFFAOYSA-N
XLogP2.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261094
2-oxo-3-phenyl-1,3-oxazinane-4-carboxylic acid
CID 83849659
3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
CID 117010408
3-(4-chlorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 14268537
methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261076
(4S)-3-(4-chlorophenyl)-4-[(4S)-3-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-1,3-oxazolidin-2-one
CID 11429301
methyl 4-[[3-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-4-yl]methoxy]benzoate
CID 18997214
methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate
CID 117022975
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
4-(2-aminoethyl)-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 117010945
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9391181

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate (CID 24976381) is methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate is COC(=O)C1CCOC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate?
The InChIKey is OLDAEFUKTAEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-17-11(15)10-6-7-18-12(16)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate?
methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate has a molecular weight of 269.68 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate is sourced from PubChem (CID 24976381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).