benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate

C16H13NO4 — CID 71025508

IUPACbenzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc2oc(=O)[nH]c12
InChIInChI=1S/C16H13NO4/c1-10-7-12(8-13-14(10)17-16(19)21-13)15(18)20-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,19)
InChIKeyKOEYZLUZAILMDG-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.79
Rot. Bonds3

About benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate

benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate (PubChem CID 71025508) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate
PubChem CID71025508
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namebenzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc2oc(=O)[nH]c12
InChIInChI=1S/C16H13NO4/c1-10-7-12(8-13-14(10)17-16(19)21-13)15(18)20-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,19)
InChIKeyKOEYZLUZAILMDG-UHFFFAOYSA-N
XLogP2.79
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59301811
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benzyl benzoate
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CID 162340793
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate
CID 11236529
benzyl 4-acetylbenzoate
CID 590101
benzyl acetate;benzyl benzoate
CID 158805672
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The IUPAC name of benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate (CID 71025508) is benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate is Cc1cc(C(=O)OCc2ccccc2)cc2oc(=O)[nH]c12.
What is the InChIKey of benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The InChIKey is KOEYZLUZAILMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10-7-12(8-13-14(10)17-16(19)21-13)15(18)20-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate?
benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 71025508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).