(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol

C13H15NO2 — CID 10703988

IUPAC(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C13H15NO2/c1-2-6-12(15)11-9-16-13(14-11)10-7-4-3-5-8-10/h2-5,7-8,11-12,15H,1,6,9H2/t11-,12+/m0/s1
InChIKeyAZQLNHIRTUOUCX-NWDGAFQWSA-N
MW217.27 g/mol
LogP1.77
Rot. Bonds4

About (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol

(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol (PubChem CID 10703988) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
PubChem CID10703988
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C13H15NO2/c1-2-6-12(15)11-9-16-13(14-11)10-7-4-3-5-8-10/h2-5,7-8,11-12,15H,1,6,9H2/t11-,12+/m0/s1
InChIKeyAZQLNHIRTUOUCX-NWDGAFQWSA-N
XLogP1.77
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-ethenyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 164674345
[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate
CID 10757407
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
CID 10706789
[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
CID 152893134
(4S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 66998047
[(1S)-3-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
CID 10491782
1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
CID 65350923
[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate
CID 10892654
2-[4-phenyl-2-[5-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 155898661
(4S)-2-phenyl-4-(2-phenylselanylethyl)-4,5-dihydro-1,3-oxazole
CID 11681470

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol (CID 10703988) is (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol is C=CC[C@@H](O)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol?
The InChIKey is AZQLNHIRTUOUCX-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-6-12(15)11-9-16-13(14-11)10-7-4-3-5-8-10/h2-5,7-8,11-12,15H,1,6,9H2/t11-,12+/m0/s1.
What are the key properties of (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol?
(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol has a molecular weight of 217.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol is sourced from PubChem (CID 10703988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).