(4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole

C15H17NO — CID 101086799

IUPAC(4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)C[C@H]1COC(C#Cc2ccccc2)=N1
InChIInChI=1S/C15H17NO/c1-12(2)10-14-11-17-15(16-14)9-8-13-6-4-3-5-7-13/h3-7,12,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyKWMZIXBQTQYDGM-AWEZNQCLSA-N
MW227.31 g/mol
LogP2.88
Rot. Bonds2

About (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole

(4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole (PubChem CID 101086799) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
PubChem CID101086799
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)C[C@H]1COC(C#Cc2ccccc2)=N1
InChIInChI=1S/C15H17NO/c1-12(2)10-14-11-17-15(16-14)9-8-13-6-4-3-5-7-13/h3-7,12,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyKWMZIXBQTQYDGM-AWEZNQCLSA-N
XLogP2.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

AG-H-02521
CID 5325154
4-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 4692621
(4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 134966853
(4S)-4-benzyl-2-ethyl-4,5-dihydro-1,3-oxazole
CID 12694682
(4S)-4-tert-butyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 12025113
(S)-4-Isopropyl-2-phenethyl-4,5-dihydrooxazole
CID 13435839
(4R)-4-ethyl-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole
CID 11063472
(4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole
CID 12694686
(2R,5S)-3,6-dimethoxy-2-(3-phenylprop-2-ynyl)-5-propan-2-yl-2,5-dihydropyrazine
CID 13635375
N-[(2S)-1-methoxypropan-2-yl]-2-phenylbut-1-en-1-imine
CID 15577290
4-Benzyl-2-ethynyl-4,5-dihydro-1,3-oxazole
CID 85782650
4-Ethyl-2-styryl-4,5-dihydrooxazole
CID 102025125

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole (CID 101086799) is (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole is CC(C)C[C@H]1COC(C#Cc2ccccc2)=N1.
What is the InChIKey of (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is KWMZIXBQTQYDGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO/c1-12(2)10-14-11-17-15(16-14)9-8-13-6-4-3-5-7-13/h3-7,12,14H,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole?
(4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 227.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101086799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).