propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate

C13H15NO4 — CID 972122

IUPACpropan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCc1ccc2oc(=O)n(CC(=O)OC(C)C)c2c1
InChIInChI=1S/C13H15NO4/c1-8(2)17-12(15)7-14-10-6-9(3)4-5-11(10)18-13(14)16/h4-6,8H,7H2,1-3H3
InChIKeyDOSMRMGXFZYCDI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.85
Rot. Bonds3

About propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate

propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 972122) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID972122
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namepropan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCc1ccc2oc(=O)n(CC(=O)OC(C)C)c2c1
InChIInChI=1S/C13H15NO4/c1-8(2)17-12(15)7-14-10-6-9(3)4-5-11(10)18-13(14)16/h4-6,8H,7H2,1-3H3
InChIKeyDOSMRMGXFZYCDI-UHFFFAOYSA-N
XLogP1.85
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
5-Methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 322632
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-[1-(4-Ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-fluoro-5-methyl-1,3-benzoxazol-2-one
CID 42598358
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
2-Benzoxazolinone, 3-allyl-
CID 25999
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate (CID 972122) is propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate is Cc1ccc2oc(=O)n(CC(=O)OC(C)C)c2c1.
What is the InChIKey of propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is DOSMRMGXFZYCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(2)17-12(15)7-14-10-6-9(3)4-5-11(10)18-13(14)16/h4-6,8H,7H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate?
propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 249.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 972122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).