methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate

C15H17NO4 — CID 135044269

IUPACmethyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate
SMILESCCC(CC)c1nc2ccc(C(=O)OC)cc2c(=O)o1
InChIInChI=1S/C15H17NO4/c1-4-9(5-2)13-16-12-7-6-10(14(17)19-3)8-11(12)15(18)20-13/h6-9H,4-5H2,1-3H3
InChIKeyHRPOKXSJTOMUQY-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate

methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate (PubChem CID 135044269) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate
PubChem CID135044269
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate
SMILESCCC(CC)c1nc2ccc(C(=O)OC)cc2c(=O)o1
InChIInChI=1S/C15H17NO4/c1-4-9(5-2)13-16-12-7-6-10(14(17)19-3)8-11(12)15(18)20-13/h6-9H,4-5H2,1-3H3
InChIKeyHRPOKXSJTOMUQY-UHFFFAOYSA-N
XLogP2.88
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
methyl phenazine-2-carboxylate
CID 617185
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-hexan-3-ylindazole-5-carboxylate
CID 175951890
methyl 2-(bromomethyl)quinoline-7-carboxylate
CID 168980645
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
methyl 3,4-dichloroquinoline-6-carboxylate
CID 67773511
2-[2-(4-oxo-6-propanoyl-3,1-benzoxazin-2-yl)cyclohexyl]-6-propanoyl-3,1-benzoxazin-4-one
CID 18432298

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate (CID 135044269) is methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate is CCC(CC)c1nc2ccc(C(=O)OC)cc2c(=O)o1.
What is the InChIKey of methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate?
The InChIKey is HRPOKXSJTOMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-9(5-2)13-16-12-7-6-10(14(17)19-3)8-11(12)15(18)20-13/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate?
methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate is sourced from PubChem (CID 135044269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).