methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate

C15H17NO4 — CID 126655700

IUPACmethyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC1CCC1)C(=O)CO2
InChIInChI=1S/C15H17NO4/c1-19-15(18)11-5-6-13-12(7-11)16(14(17)9-20-13)8-10-3-2-4-10/h5-7,10H,2-4,8-9H2,1H3
InChIKeyQUPQUFGNWQGGLA-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.00
Rot. Bonds3

About methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 126655700) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID126655700
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC1CCC1)C(=O)CO2
InChIInChI=1S/C15H17NO4/c1-19-15(18)11-5-6-13-12(7-11)16(14(17)9-20-13)8-10-3-2-4-10/h5-7,10H,2-4,8-9H2,1H3
InChIKeyQUPQUFGNWQGGLA-UHFFFAOYSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclobutylmethyl)-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646111
4-(cyclobutylmethyl)-6-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 159426283
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 141336423
4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
CID 166449798
methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 139659911
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate
CID 155941546
6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 115209824
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645970

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate (CID 126655700) is methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(CC1CCC1)C(=O)CO2.
What is the InChIKey of methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is QUPQUFGNWQGGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-15(18)11-5-6-13-12(7-11)16(14(17)9-20-13)8-10-3-2-4-10/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 126655700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).