(E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine

C27H36N2O4 — CID 10599744

About (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine

(E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine (PubChem CID 10599744) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine.

Molecular Properties

• Compound Name: (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine
• PubChem CID: 10599744
• Molecular Formula: C27H36N2O4
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27
• IUPAC Name: (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine
• SMILES: COC[C@@H]1CCCN1/N=C1/[C@H](COCc2ccccc2)OC(C)(C)O[C@H]1Cc1ccccc1
• InChI: InChI=1S/C27H36N2O4/c1-27(2)32-24(17-21-11-6-4-7-12-21)26(28-29-16-10-15-23(29)19-30-3)25(33-27)20-31-18-22-13-8-5-9-14-22/h4-9,11-14,23-25H,10,15-20H2,1-3H3/b28-26+/t23-,24-,25-/m0/s1
• InChIKey: CRPCAMRHFIIFEI-AZJRFPIJSA-N
• XLogP: 4.43
• TPSA: 52.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine?

The IUPAC name of (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine (CID 10599744) is (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine.

What is the SMILES notation for (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine?

The canonical SMILES for (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine is COC[C@@H]1CCCN1/N=C1/[C@H](COCc2ccccc2)OC(C)(C)O[C@H]1Cc1ccccc1.

What is the InChIKey of (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine?

The InChIKey is CRPCAMRHFIIFEI-AZJRFPIJSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-27(2)32-24(17-21-11-6-4-7-12-21)26(28-29-16-10-15-23(29)19-30-3)25(33-27)20-31-18-22-13-8-5-9-14-22/h4-9,11-14,23-25H,10,15-20H2,1-3H3/b28-26+/t23-,24-,25-/m0/s1.

What are the key properties of (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine?

(E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine has a molecular weight of 452.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S,6R)-4-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine is sourced from PubChem (CID 10599744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).