(3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine

C22H48N2O3Si2 — CID 44631189

About (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine

(3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine (PubChem CID 44631189) has the molecular formula C22H48N2O3Si2 and a molecular weight of 444.81 g/mol. Its IUPAC name is (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine.

Molecular Properties

• Compound Name: (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine
• PubChem CID: 44631189
• Molecular Formula: C22H48N2O3Si2
• Molecular Weight: 444.81 g/mol
• Exact Mass: 444.32
• IUPAC Name: (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine
• SMILES: COC[C@@H]1CCCN1N=C([C@@H](C)CCCO[Si](C)(C)C)[C@@H](C)CCO[Si](C)(C)C
• InChI: InChI=1S/C22H48N2O3Si2/c1-19(12-11-16-26-28(4,5)6)22(20(2)14-17-27-29(7,8)9)23-24-15-10-13-21(24)18-25-3/h19-21H,10-18H2,1-9H3/t19-,20-,21-/m0/s1
• InChIKey: XVMLEVLHXZENJP-ACRUOGEOSA-N
• XLogP: 5.60
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.81
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine?

The IUPAC name of (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine (CID 44631189) is (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine.

What is the SMILES notation for (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine?

The canonical SMILES for (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine is COC[C@@H]1CCCN1N=C([C@@H](C)CCCO[Si](C)(C)C)[C@@H](C)CCO[Si](C)(C)C.

What is the InChIKey of (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine?

The InChIKey is XVMLEVLHXZENJP-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H48N2O3Si2/c1-19(12-11-16-26-28(4,5)6)22(20(2)14-17-27-29(7,8)9)23-24-15-10-13-21(24)18-25-3/h19-21H,10-18H2,1-9H3/t19-,20-,21-/m0/s1.

What are the key properties of (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine?

(3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine has a molecular weight of 444.81 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-dimethyl-1,8-bis(trimethylsilyloxy)octan-4-imine is sourced from PubChem (CID 44631189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).