6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one

C12H14N2O3 — CID 13038881

IUPAC6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)NCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O3/c1-7(2)13-6-10(15)8-3-4-9-11(5-8)17-12(16)14-9/h3-5,7,13H,6H2,1-2H3,(H,14,16)
InChIKeyCBONAAMOYZXHCW-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.30
Rot. Bonds4

About 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one

6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one (PubChem CID 13038881) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
PubChem CID13038881
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)NCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O3/c1-7(2)13-6-10(15)8-3-4-9-11(5-8)17-12(16)14-9/h3-5,7,13H,6H2,1-2H3,(H,14,16)
InChIKeyCBONAAMOYZXHCW-UHFFFAOYSA-N
XLogP1.30
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
CID 43161895
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 82136269
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one
CID 116923218
6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917019
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
N-(4-ethylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344752
6-[2-(3-ethoxycyclobutyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 103162397
2-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]ethylcarbamic acid
CID 175287249
6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one
CID 103206533

Frequently Asked Questions

What is the IUPAC name of 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one (CID 13038881) is 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one is CC(C)NCC(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is CBONAAMOYZXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(2)13-6-10(15)8-3-4-9-11(5-8)17-12(16)14-9/h3-5,7,13H,6H2,1-2H3,(H,14,16).
What are the key properties of 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one?
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 13038881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).