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

C25H32NOP — CID 164669042

IUPAC[(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane
SMILESCC(C)(C)[C@@H]1COC([C@@H]2CCCC[C@@H]2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C25H32NOP/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21-23H,10-11,16-18H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyHHOPOTVFXDYSFB-VJBWXMMDSA-N
MW393.51 g/mol
LogP5.52
Rot. Bonds4

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

[(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane (PubChem CID 164669042) has the molecular formula C25H32NOP and a molecular weight of 393.51 g/mol. Its IUPAC name is [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane.

Molecular Properties

Compound Name[(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane
PubChem CID164669042
Molecular FormulaC25H32NOP
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name[(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane
SMILESCC(C)(C)[C@@H]1COC([C@@H]2CCCC[C@@H]2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C25H32NOP/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21-23H,10-11,16-18H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyHHOPOTVFXDYSFB-VJBWXMMDSA-N
XLogP5.52
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane?
The IUPAC name of [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane (CID 164669042) is [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane.
What is the SMILES notation for [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane?
The canonical SMILES for [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane is CC(C)(C)[C@@H]1COC([C@@H]2CCCC[C@@H]2P(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane?
The InChIKey is HHOPOTVFXDYSFB-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H32NOP/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21-23H,10-11,16-18H2,1-3H3/t21-,22+,23+/m1/s1.
What are the key properties of [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane?
[(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane has a molecular weight of 393.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-diphenylphosphane is sourced from PubChem (CID 164669042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).