[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane

C32H37N2O2P — CID 176507761

IUPAC[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane
SMILESCC(C)(C)[C@@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2C2=N[C@@H](C(C)(C)C)CO2)=N1
InChIInChI=1S/C32H37N2O2P/c1-31(2,3)27-20-35-29(33-27)23-16-10-12-18-25(23)37(22-14-8-7-9-15-22)26-19-13-11-17-24(26)30-34-28(21-36-30)32(4,5)6/h7-19,27-28H,20-21H2,1-6H3/t27-,28+,37?
InChIKeyBXNPGTKDUBOISS-ANDHVTHHSA-N
MW512.63 g/mol
LogP5.83
Rot. Bonds5

About [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane

[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane (PubChem CID 176507761) has the molecular formula C32H37N2O2P and a molecular weight of 512.63 g/mol. Its IUPAC name is [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane.

Molecular Properties

Compound Name[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane
PubChem CID176507761
Molecular FormulaC32H37N2O2P
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane
SMILESCC(C)(C)[C@@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2C2=N[C@@H](C(C)(C)C)CO2)=N1
InChIInChI=1S/C32H37N2O2P/c1-31(2,3)27-20-35-29(33-27)23-16-10-12-18-25(23)37(22-14-8-7-9-15-22)26-19-13-11-17-24(26)30-34-28(21-36-30)32(4,5)6/h7-19,27-28H,20-21H2,1-6H3/t27-,28+,37?
InChIKeyBXNPGTKDUBOISS-ANDHVTHHSA-N
XLogP5.83
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane?
The IUPAC name of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane (CID 176507761) is [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane.
What is the SMILES notation for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane?
The canonical SMILES for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane is CC(C)(C)[C@@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2C2=N[C@@H](C(C)(C)C)CO2)=N1.
What is the InChIKey of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane?
The InChIKey is BXNPGTKDUBOISS-ANDHVTHHSA-N. The full InChI is InChI=1S/C32H37N2O2P/c1-31(2,3)27-20-35-29(33-27)23-16-10-12-18-25(23)37(22-14-8-7-9-15-22)26-19-13-11-17-24(26)30-34-28(21-36-30)32(4,5)6/h7-19,27-28H,20-21H2,1-6H3/t27-,28+,37?.
What are the key properties of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane?
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane has a molecular weight of 512.63 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane is sourced from PubChem (CID 176507761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).