(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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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).