diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane

C22H27N2OPS — CID 101166335

About diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane

diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane (PubChem CID 101166335) has the molecular formula C22H27N2OPS and a molecular weight of 398.51 g/mol. Its IUPAC name is diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane
• PubChem CID: 101166335
• Molecular Formula: C22H27N2OPS
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.16
• IUPAC Name: diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane
• SMILES: CC(C)[C@@H]1COC([C@@H]2CCCN2P(=S)(c2ccccc2)c2ccccc2)=N1
• InChI: InChI=1S/C22H27N2OPS/c1-17(2)20-16-25-22(23-20)21-14-9-15-24(21)26(27,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20-21H,9,14-16H2,1-2H3/t20-,21-/m0/s1
• InChIKey: XAMGLALVKIYQTC-SFTDATJTSA-N
• XLogP: 3.95
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	3.95
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 diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane?

The IUPAC name of diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane (CID 101166335) is diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane.

What is the SMILES notation for diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane?

The canonical SMILES for diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane is CC(C)[C@@H]1COC([C@@H]2CCCN2P(=S)(c2ccccc2)c2ccccc2)=N1.

What is the InChIKey of diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane?

The InChIKey is XAMGLALVKIYQTC-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27N2OPS/c1-17(2)20-16-25-22(23-20)21-14-9-15-24(21)26(27,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20-21H,9,14-16H2,1-2H3/t20-,21-/m0/s1.

What are the key properties of diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane?

diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane has a molecular weight of 398.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 101166335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).