3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one

C13H14FNO4 — CID 101344654

IUPAC3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one
SMILESC[C@H](C(=O)n1c(=O)oc2ccccc21)[C@H](O)CCF
InChIInChI=1S/C13H14FNO4/c1-8(10(16)6-7-14)12(17)15-9-4-2-3-5-11(9)19-13(15)18/h2-5,8,10,16H,6-7H2,1H3/t8-,10+/m0/s1
InChIKeyANQSOKJQGCECSP-WCBMZHEXSA-N
MW267.26 g/mol
LogP1.59
Rot. Bonds4

About 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one

3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one (PubChem CID 101344654) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one
PubChem CID101344654
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one
SMILESC[C@H](C(=O)n1c(=O)oc2ccccc21)[C@H](O)CCF
InChIInChI=1S/C13H14FNO4/c1-8(10(16)6-7-14)12(17)15-9-4-2-3-5-11(9)19-13(15)18/h2-5,8,10,16H,6-7H2,1H3/t8-,10+/m0/s1
InChIKeyANQSOKJQGCECSP-WCBMZHEXSA-N
XLogP1.59
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
CID 69466374
3-(5-fluoro-3-hydroxypentanoyl)-1,3-benzoxazol-2-one
CID 59907748
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
CID 134945542
3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
CID 139930642
benzyl 2-oxo-1,3-benzoxazole-3-carboxylate
CID 56688108
3-(2-phenoxyacetyl)-1,3-benzoxazol-2-one
CID 20965391
3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one
CID 70161300
3-(2-ethoxybenzoyl)-1,3-benzoxazol-2-one
CID 20965388
3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
CID 54360408
1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111506042
3-[3-(4-propylphenyl)propanoyl]-1,3-benzoxazol-2-one
CID 149456763
3-(3-methoxybenzoyl)-1,3-benzoxazol-2-one
CID 20965381

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one (CID 101344654) is 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one is C[C@H](C(=O)n1c(=O)oc2ccccc21)[C@H](O)CCF.
What is the InChIKey of 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one?
The InChIKey is ANQSOKJQGCECSP-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-8(10(16)6-7-14)12(17)15-9-4-2-3-5-11(9)19-13(15)18/h2-5,8,10,16H,6-7H2,1H3/t8-,10+/m0/s1.
What are the key properties of 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one?
3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one has a molecular weight of 267.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 101344654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).