(4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol

C13H17NO2 — CID 146018737

IUPAC(4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol
SMILESCCCC[C@@H]1ON=C(c2ccccc2)[C@@H]1O
InChIInChI=1S/C13H17NO2/c1-2-3-9-11-13(15)12(14-16-11)10-7-5-4-6-8-10/h4-8,11,13,15H,2-3,9H2,1H3/t11-,13+/m0/s1
InChIKeyKEDWLAOMOZZMIC-WCQYABFASA-N
MW219.28 g/mol
LogP2.34
Rot. Bonds4

About (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol

(4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol (PubChem CID 146018737) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol
PubChem CID146018737
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol
SMILESCCCC[C@@H]1ON=C(c2ccccc2)[C@@H]1O
InChIInChI=1S/C13H17NO2/c1-2-3-9-11-13(15)12(14-16-11)10-7-5-4-6-8-10/h4-8,11,13,15H,2-3,9H2,1H3/t11-,13+/m0/s1
InChIKeyKEDWLAOMOZZMIC-WCQYABFASA-N
XLogP2.34
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cupron
CID 5354084
(+-)-Benzoin oxime
CID 9924
1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-ol
CID 13307489
(5R)-5-benzyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 71561450
(5S)-5-benzyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 71561453
5-Benzyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 13682273
2-Propanone, (beta-hydroxyphenethyl)oxime
CID 3056709
Fluvoxamine metabolite F2
CID 154032615
2-(5-Phenyl-4,5-dihydro-3-isoxazolyl)-2-propanol
CID 2841581
5,6-Dihydro-3-(4-methylphenyl)-4H-1,2-oxazine-6-methanol
CID 11390107
(1Z)-2-Hydroxy-1,2-diphenylethanone oxime
CID 5359397
3-Phenyl-5-hydroxymethylisoxazoline
CID 353147

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol?
The IUPAC name of (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol (CID 146018737) is (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol.
What is the SMILES notation for (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol?
The canonical SMILES for (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol is CCCC[C@@H]1ON=C(c2ccccc2)[C@@H]1O.
What is the InChIKey of (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol?
The InChIKey is KEDWLAOMOZZMIC-WCQYABFASA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-9-11-13(15)12(14-16-11)10-7-5-4-6-8-10/h4-8,11,13,15H,2-3,9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol?
(4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol has a molecular weight of 219.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-butyl-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol is sourced from PubChem (CID 146018737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).