(Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine

C21H43N2O4P — CID 177436167

About (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine

(Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine (PubChem CID 177436167) has the molecular formula C21H43N2O4P and a molecular weight of 418.56 g/mol. Its IUPAC name is (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine.

Molecular Properties

• Compound Name: (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine
• PubChem CID: 177436167
• Molecular Formula: C21H43N2O4P
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.30
• IUPAC Name: (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine
• SMILES: CCOP(=O)(OCC)[C@H](C)[C@@H](C/C(=N/N1CCC[C@H]1COC)C(C)C)C(C)C
• InChI: InChI=1S/C21H43N2O4P/c1-9-26-28(24,27-10-2)18(7)20(16(3)4)14-21(17(5)6)22-23-13-11-12-19(23)15-25-8/h16-20H,9-15H2,1-8H3/b22-21-/t18-,19+,20+/m1/s1
• InChIKey: MDVXSPHUESGJKP-KTKVWRPZSA-N
• XLogP: 5.43
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine?

The IUPAC name of (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine (CID 177436167) is (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine.

What is the SMILES notation for (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine?

The canonical SMILES for (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine is CCOP(=O)(OCC)[C@H](C)[C@@H](C/C(=N/N1CCC[C@H]1COC)C(C)C)C(C)C.

What is the InChIKey of (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine?

The InChIKey is MDVXSPHUESGJKP-KTKVWRPZSA-N. The full InChI is InChI=1S/C21H43N2O4P/c1-9-26-28(24,27-10-2)18(7)20(16(3)4)14-21(17(5)6)22-23-13-11-12-19(23)15-25-8/h16-20H,9-15H2,1-8H3/b22-21-/t18-,19+,20+/m1/s1.

What are the key properties of (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine?

(Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine has a molecular weight of 418.56 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5S)-5-[(1R)-1-diethoxyphosphorylethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,6-dimethylheptan-3-imine is sourced from PubChem (CID 177436167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).