3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one

C13H13NO3 — CID 134945542

IUPAC3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
SMILESC=CC[C@H](C)C(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C13H13NO3/c1-3-6-9(2)12(15)14-10-7-4-5-8-11(10)17-13(14)16/h3-5,7-9H,1,6H2,2H3/t9-/m0/s1
InChIKeyKEOZFDKCSJZKDF-VIFPVBQESA-N
MW231.25 g/mol
LogP2.45
Rot. Bonds3

About 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one

3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one (PubChem CID 134945542) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
PubChem CID134945542
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
SMILESC=CC[C@H](C)C(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C13H13NO3/c1-3-6-9(2)12(15)14-10-7-4-5-8-11(10)17-13(14)16/h3-5,7-9H,1,6H2,2H3/t9-/m0/s1
InChIKeyKEOZFDKCSJZKDF-VIFPVBQESA-N
XLogP2.45
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
CID 69466374
3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one
CID 101344654
3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
CID 139930642
3-[3-(4-propylphenyl)propanoyl]-1,3-benzoxazol-2-one
CID 149456763
3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
CID 54360408
6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
CID 110838408
3-(5-fluoro-3-hydroxypentanoyl)-1,3-benzoxazol-2-one
CID 59907748
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
N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one (CID 134945542) is 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one is C=CC[C@H](C)C(=O)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one?
The InChIKey is KEOZFDKCSJZKDF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-6-9(2)12(15)14-10-7-4-5-8-11(10)17-13(14)16/h3-5,7-9H,1,6H2,2H3/t9-/m0/s1.
What are the key properties of 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one?
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one has a molecular weight of 231.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 134945542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).