2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile

C20H17N3O2 — CID 58936984

IUPAC2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile
SMILESN#CC(C1=N[C@H](c2ccccc2)CO1)C1=N[C@H](c2ccccc2)CO1
InChIInChI=1S/C20H17N3O2/c21-11-16(19-22-17(12-24-19)14-7-3-1-4-8-14)20-23-18(13-25-20)15-9-5-2-6-10-15/h1-10,16-18H,12-13H2/t17-,18-/m0/s1
InChIKeyQMRQWWBKIPNIQJ-ROUUACIJSA-N
MW331.38 g/mol
LogP3.47
Rot. Bonds4

About 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile

2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile (PubChem CID 58936984) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile
PubChem CID58936984
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile
SMILESN#CC(C1=N[C@H](c2ccccc2)CO1)C1=N[C@H](c2ccccc2)CO1
InChIInChI=1S/C20H17N3O2/c21-11-16(19-22-17(12-24-19)14-7-3-1-4-8-14)20-23-18(13-25-20)15-9-5-2-6-10-15/h1-10,16-18H,12-13H2/t17-,18-/m0/s1
InChIKeyQMRQWWBKIPNIQJ-ROUUACIJSA-N
XLogP3.47
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile?
The IUPAC name of 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile (CID 58936984) is 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile.
What is the SMILES notation for 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile?
The canonical SMILES for 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile is N#CC(C1=N[C@H](c2ccccc2)CO1)C1=N[C@H](c2ccccc2)CO1.
What is the InChIKey of 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile?
The InChIKey is QMRQWWBKIPNIQJ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H17N3O2/c21-11-16(19-22-17(12-24-19)14-7-3-1-4-8-14)20-23-18(13-25-20)15-9-5-2-6-10-15/h1-10,16-18H,12-13H2/t17-,18-/m0/s1.
What are the key properties of 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile?
2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile is sourced from PubChem (CID 58936984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).