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

C14H17NO3 — CID 134930763

IUPAC(1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)C1=N[C@@H](CO)[C@H](c2ccccc2)O1
InChIInChI=1S/C14H17NO3/c1-2-6-12(17)14-15-11(9-16)13(18-14)10-7-4-3-5-8-10/h2-5,7-8,11-13,16-17H,1,6,9H2/t11-,12+,13-/m0/s1
InChIKeyFMTHZFFYSQSFRA-XQQFMLRXSA-N
MW247.29 g/mol
LogP1.45
Rot. Bonds5

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

(1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol (PubChem CID 134930763) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol
PubChem CID134930763
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)C1=N[C@@H](CO)[C@H](c2ccccc2)O1
InChIInChI=1S/C14H17NO3/c1-2-6-12(17)14-15-11(9-16)13(18-14)10-7-4-3-5-8-10/h2-5,7-8,11-13,16-17H,1,6,9H2/t11-,12+,13-/m0/s1
InChIKeyFMTHZFFYSQSFRA-XQQFMLRXSA-N
XLogP1.45
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
(4S,5S)-(-)-2-Ethyl-5-phenyl-2-oxazoline-4-methanol
CID 11041893
((4S,5S)-2-Benzyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 10262798
(4S,5S)-(-)-2-Methyl-5-phenyl-2-oxazoline-4-methanol
CID 719469
(2-Phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol
CID 338264
((4S,5S)-2-Phenyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394814
[(4S,5S)-5-ethenyl-2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 44394839
[(4S,5S)-5-ethenyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 44394872
((4S,5S)-2-p-Tolyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394879
(4R,5S)-4-Fluoromethyl-4,5-dihydro-2-methyl-5-phenyl-1,3-oxazole
CID 25020817
((4S,5S)-2-methyl-5-phenyl(1,3-oxazolin-4-yl))methoxymethane
CID 6732872
4-Oxazolemethanol, 4,5-dihydro-2-phenyl-, (4R)-
CID 11019399

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol (CID 134930763) is (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol is C=CC[C@@H](O)C1=N[C@@H](CO)[C@H](c2ccccc2)O1.
What is the InChIKey of (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol?
The InChIKey is FMTHZFFYSQSFRA-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-6-12(17)14-15-11(9-16)13(18-14)10-7-4-3-5-8-10/h2-5,7-8,11-13,16-17H,1,6,9H2/t11-,12+,13-/m0/s1.
What are the key properties of (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol?
(1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol has a molecular weight of 247.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5S)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]but-3-en-1-ol is sourced from PubChem (CID 134930763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).