2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide

C27H44N2O5 — CID 142121027

About 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide

2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide (PubChem CID 142121027) has the molecular formula C27H44N2O5 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
• PubChem CID: 142121027
• Molecular Formula: C27H44N2O5
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.33
• IUPAC Name: 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H]1CC(C)(C)CCC
• InChI: InChI=1S/C27H44N2O5/c1-7-10-27(4,5)16-22-13-21(20-14-23(31-6)26-24(15-20)32-19-33-26)17-28(22)18-25(30)29(11-8-2)34-12-9-3/h14-15,21-22H,7-13,16-19H2,1-6H3/t21-,22-/m1/s1
• InChIKey: QTKUMYAJICNHAQ-FGZHOGPDSA-N
• XLogP: 5.38
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The IUPAC name of 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide (CID 142121027) is 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide.

What is the SMILES notation for 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The canonical SMILES for 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide is CCCON(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H]1CC(C)(C)CCC.

What is the InChIKey of 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The InChIKey is QTKUMYAJICNHAQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H44N2O5/c1-7-10-27(4,5)16-22-13-21(20-14-23(31-6)26-24(15-20)32-19-33-26)17-28(22)18-25(30)29(11-8-2)34-12-9-3/h14-15,21-22H,7-13,16-19H2,1-6H3/t21-,22-/m1/s1.

What are the key properties of 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide has a molecular weight of 476.66 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide is sourced from PubChem (CID 142121027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).