[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate

C30H47NO6 — CID 158677812

About [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate

[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate (PubChem CID 158677812) has the molecular formula C30H47NO6 and a molecular weight of 517.71 g/mol. Its IUPAC name is [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 158677812
• Molecular Formula: C30H47NO6
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.34
• IUPAC Name: [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OCOC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H47NO6/c1-5-6-7-8-9-12-25(32)19-24(21-31-15-10-11-16-31)28(36-22-37-29(33)30(2,3)4)23-13-14-26-27(20-23)35-18-17-34-26/h13-14,20,24,28H,5-12,15-19,21-22H2,1-4H3/t24-,28-/m1/s1
• InChIKey: IESXDTRNCOTOAO-UFHPHHKVSA-N
• XLogP: 6.09
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate (CID 158677812) is [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate is CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OCOC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2.

What is the InChIKey of [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is IESXDTRNCOTOAO-UFHPHHKVSA-N. The full InChI is InChI=1S/C30H47NO6/c1-5-6-7-8-9-12-25(32)19-24(21-31-15-10-11-16-31)28(36-22-37-29(33)30(2,3)4)23-13-14-26-27(20-23)35-18-17-34-26/h13-14,20,24,28H,5-12,15-19,21-22H2,1-4H3/t24-,28-/m1/s1.

What are the key properties of [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate?

[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 517.71 g/mol, XLogP of 6.09, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158677812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).