(Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine

C25H35N2OP — CID 10960854

About (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine

(Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine (PubChem CID 10960854) has the molecular formula C25H35N2OP and a molecular weight of 410.54 g/mol. Its IUPAC name is (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine.

Molecular Properties

• Compound Name: (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine
• PubChem CID: 10960854
• Molecular Formula: C25H35N2OP
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.25
• IUPAC Name: (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine
• SMILES: CCC/C(=N/N1CCC[C@H]1COC)[C@H](CC)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H35N2OP/c1-4-13-24(26-27-19-12-14-21(27)20-28-3)25(5-2)29(22-15-8-6-9-16-22)23-17-10-7-11-18-23/h6-11,15-18,21,25H,4-5,12-14,19-20H2,1-3H3/b26-24-/t21-,25-/m0/s1
• InChIKey: PQXPSPRFKCGFHZ-FSAIWTQFSA-N
• XLogP: 5.16
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.16
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,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine?

The IUPAC name of (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine (CID 10960854) is (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine.

What is the SMILES notation for (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine?

The canonical SMILES for (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine is CCC/C(=N/N1CCC[C@H]1COC)[C@H](CC)P(c1ccccc1)c1ccccc1.

What is the InChIKey of (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine?

The InChIKey is PQXPSPRFKCGFHZ-FSAIWTQFSA-N. The full InChI is InChI=1S/C25H35N2OP/c1-4-13-24(26-27-19-12-14-21(27)20-28-3)25(5-2)29(22-15-8-6-9-16-22)23-17-10-7-11-18-23/h6-11,15-18,21,25H,4-5,12-14,19-20H2,1-3H3/b26-24-/t21-,25-/m0/s1.

What are the key properties of (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine?

(Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine has a molecular weight of 410.54 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3S)-3-diphenylphosphanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-4-imine is sourced from PubChem (CID 10960854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).