[1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid

C12H11FN2O4 — CID 174511229

IUPAC[1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)c1nc2ccc(F)cc2o1
InChIInChI=1S/C12H11FN2O4/c1-2-7(15-12(17)18)10(16)11-14-8-4-3-6(13)5-9(8)19-11/h3-5,7,15H,2H2,1H3,(H,17,18)
InChIKeyNIOMBZQBLWNTQZ-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.20
Rot. Bonds4

About [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid

[1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid (PubChem CID 174511229) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid
PubChem CID174511229
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name[1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)c1nc2ccc(F)cc2o1
InChIInChI=1S/C12H11FN2O4/c1-2-7(15-12(17)18)10(16)11-14-8-4-3-6(13)5-9(8)19-11/h3-5,7,15H,2H2,1H3,(H,17,18)
InChIKeyNIOMBZQBLWNTQZ-UHFFFAOYSA-N
XLogP2.20
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid (CID 174511229) is [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid is CCC(NC(=O)O)C(=O)c1nc2ccc(F)cc2o1.
What is the InChIKey of [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid?
The InChIKey is NIOMBZQBLWNTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-2-7(15-12(17)18)10(16)11-14-8-4-3-6(13)5-9(8)19-11/h3-5,7,15H,2H2,1H3,(H,17,18).
What are the key properties of [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid?
[1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid has a molecular weight of 266.23 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 174511229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).