(Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine

C27H31N2OP — CID 15259745

About (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine

(Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine (PubChem CID 15259745) has the molecular formula C27H31N2OP and a molecular weight of 430.53 g/mol. Its IUPAC name is (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine.

Molecular Properties

• Compound Name: (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
• PubChem CID: 15259745
• Molecular Formula: C27H31N2OP
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.22
• IUPAC Name: (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
• SMILES: COC[C@@H]1CCCN1/N=C(/c1ccccc1)[C@@H](C)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H31N2OP/c1-22(31(25-16-8-4-9-17-25)26-18-10-5-11-19-26)27(23-13-6-3-7-14-23)28-29-20-12-15-24(29)21-30-2/h3-11,13-14,16-19,22,24H,12,15,20-21H2,1-2H3/b28-27+/t22-,24+/m1/s1
• InChIKey: HSJIOTOYDKZLDB-JDBSLOAXSA-N
• XLogP: 5.02
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine?

The IUPAC name of (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine (CID 15259745) is (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine.

What is the SMILES notation for (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine?

The canonical SMILES for (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine is COC[C@@H]1CCCN1/N=C(/c1ccccc1)[C@@H](C)P(c1ccccc1)c1ccccc1.

What is the InChIKey of (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine?

The InChIKey is HSJIOTOYDKZLDB-JDBSLOAXSA-N. The full InChI is InChI=1S/C27H31N2OP/c1-22(31(25-16-8-4-9-17-25)26-18-10-5-11-19-26)27(23-13-6-3-7-14-23)28-29-20-12-15-24(29)21-30-2/h3-11,13-14,16-19,22,24H,12,15,20-21H2,1-2H3/b28-27+/t22-,24+/m1/s1.

What are the key properties of (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine?

(Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine has a molecular weight of 430.53 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2R)-2-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine is sourced from PubChem (CID 15259745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).