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

C25H29N2OP — CID 101230843

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

[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane (PubChem CID 101230843) has the molecular formula C25H29N2OP and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane.

Molecular Properties

• Compound Name: [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane
• PubChem CID: 101230843
• Molecular Formula: C25H29N2OP
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.20
• IUPAC Name: [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane
• SMILES: Cc1ccccc1P(c1ccccc1C)n1cccc1C1=N[C@@H](C(C)(C)C)CO1
• InChI: InChI=1S/C25H29N2OP/c1-18-11-6-8-14-21(18)29(22-15-9-7-12-19(22)2)27-16-10-13-20(27)24-26-23(17-28-24)25(3,4)5/h6-16,23H,17H2,1-5H3/t23-/m1/s1
• InChIKey: IVQISQPUZHYULS-HSZRJFAPSA-N
• XLogP: 5.19
• TPSA: 26.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	5.19
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 [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane?

The IUPAC name of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane (CID 101230843) is [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane.

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

The canonical SMILES for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane is Cc1ccccc1P(c1ccccc1C)n1cccc1C1=N[C@@H](C(C)(C)C)CO1.

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

The InChIKey is IVQISQPUZHYULS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N2OP/c1-18-11-6-8-14-21(18)29(22-15-9-7-12-19(22)2)27-16-10-13-20(27)24-26-23(17-28-24)25(3,4)5/h6-16,23H,17H2,1-5H3/t23-/m1/s1.

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

[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane has a molecular weight of 404.49 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrol-1-yl]-bis(2-methylphenyl)phosphane is sourced from PubChem (CID 101230843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).