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

C12H13NO4 — CID 654527

IUPACpropan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCC(C)OC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C12H13NO4/c1-8(2)16-11(14)7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3
InChIKeyVVDWFEMXCXNCMU-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.55
Rot. Bonds3

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

propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 654527) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID654527
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namepropan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCC(C)OC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C12H13NO4/c1-8(2)16-11(14)7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3
InChIKeyVVDWFEMXCXNCMU-UHFFFAOYSA-N
XLogP1.55
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
2-Benzoxazolinone, 3-methyl-
CID 30846
3-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
CID 720147
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
Acetamide, 2-oxo-2-(1-pyrrolidinyl)-N-(2-methoxyphenyl)-
CID 550974
3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-benzoxazol-2(3H)-one
CID 2995774
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
2-Benzoxazolinone, 3-allyl-
CID 25999
2-Benzoxazolinone, 5-chloro-3-ethyl-
CID 22034
3-Acetyl-2(3H)-benzoxazolone
CID 32752

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 654527) is propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is CC(C)OC(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is VVDWFEMXCXNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(2)16-11(14)7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
propan-2-yl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 235.24 g/mol, XLogP of 1.55, 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-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 654527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).