[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane

C27H35N2OP — CID 56925495

About [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane

[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane (PubChem CID 56925495) has the molecular formula C27H35N2OP and a molecular weight of 434.56 g/mol. Its IUPAC name is [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane.

Molecular Properties

• Compound Name: [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane
• PubChem CID: 56925495
• Molecular Formula: C27H35N2OP
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.25
• IUPAC Name: [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane
• SMILES: Cc1ccccc1P(c1ccccc1C)N1[C@H]2CC[C@H](C2)[C@@H]1C1=N[C@@H](C(C)(C)C)CO1
• InChI: InChI=1S/C27H35N2OP/c1-18-10-6-8-12-22(18)31(23-13-9-7-11-19(23)2)29-21-15-14-20(16-21)25(29)26-28-24(17-30-26)27(3,4)5/h6-13,20-21,24-25H,14-17H2,1-5H3/t20-,21+,24-,25-/m1/s1
• InChIKey: FHSASWBETSSQDT-RRJCBXKSSA-N
• XLogP: 5.35
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane?

The IUPAC name of [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane (CID 56925495) is [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane.

What is the SMILES notation for [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane?

The canonical SMILES for [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane is Cc1ccccc1P(c1ccccc1C)N1[C@H]2CC[C@H](C2)[C@@H]1C1=N[C@@H](C(C)(C)C)CO1.

What is the InChIKey of [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane?

The InChIKey is FHSASWBETSSQDT-RRJCBXKSSA-N. The full InChI is InChI=1S/C27H35N2OP/c1-18-10-6-8-12-22(18)31(23-13-9-7-11-19(23)2)29-21-15-14-20(16-21)25(29)26-28-24(17-30-26)27(3,4)5/h6-13,20-21,24-25H,14-17H2,1-5H3/t20-,21+,24-,25-/m1/s1.

What are the key properties of [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane?

[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane has a molecular weight of 434.56 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-bis(2-methylphenyl)phosphane is sourced from PubChem (CID 56925495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).