[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate

C15H15NO4 — CID 97313933

IUPAC[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
SMILESCCC(=O)[C@H](C)OC(=O)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C15H15NO4/c1-3-13(17)10(2)20-15(18)12-6-4-11(5-7-12)14-8-16-9-19-14/h4-10H,3H2,1-2H3/t10-/m0/s1
InChIKeyFWNOFTLGHXGVEO-JTQLQIEISA-N
MW273.29 g/mol
LogP2.87
Rot. Bonds5

About [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate

[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate (PubChem CID 97313933) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate.

Molecular Properties

Compound Name[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
PubChem CID97313933
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
SMILESCCC(=O)[C@H](C)OC(=O)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C15H15NO4/c1-3-13(17)10(2)20-15(18)12-6-4-11(5-7-12)14-8-16-9-19-14/h4-10H,3H2,1-2H3/t10-/m0/s1
InChIKeyFWNOFTLGHXGVEO-JTQLQIEISA-N
XLogP2.87
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
CID 55835853
1-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 22316930
N-[2-(methylamino)propyl]-4-(1,3-oxazol-5-yl)benzamide
CID 120826619
3-(ethylamino)-2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 62853092
N-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]-4-(1,3-oxazol-5-yl)benzamide
CID 95327535
4-(1,3-oxazol-5-yl)-N-prop-2-ynylbenzamide
CID 47262158
4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid
CID 21409103
5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
CID 21408827
(2R)-N-[4-(1,3-oxazol-5-yl)phenyl]-2-phenoxypropanamide
CID 99633929
2-methoxy-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
CID 60812605
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999397
propan-2-yl 4-(furan-2-yl)benzoate
CID 168528785

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate?
The IUPAC name of [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate (CID 97313933) is [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate.
What is the SMILES notation for [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate?
The canonical SMILES for [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate is CCC(=O)[C@H](C)OC(=O)c1ccc(-c2cnco2)cc1.
What is the InChIKey of [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate?
The InChIKey is FWNOFTLGHXGVEO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-13(17)10(2)20-15(18)12-6-4-11(5-7-12)14-8-16-9-19-14/h4-10H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate?
[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate has a molecular weight of 273.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate is sourced from PubChem (CID 97313933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).