2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid

C21H29NO5 — CID 140994656

IUPAC2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)C(=O)CN1CCC(C(=O)O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H29NO5/c1-3-5-14(6-4-2)17(23)12-22-10-9-16(21(24)25)20(22)15-7-8-18-19(11-15)27-13-26-18/h7-8,11,14,16,20H,3-6,9-10,12-13H2,1-2H3,(H,24,25)
InChIKeyJMMZQUMJKBIQEK-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.65
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid (PubChem CID 140994656) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid
PubChem CID140994656
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)C(=O)CN1CCC(C(=O)O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H29NO5/c1-3-5-14(6-4-2)17(23)12-22-10-9-16(21(24)25)20(22)15-7-8-18-19(11-15)27-13-26-18/h7-8,11,14,16,20H,3-6,9-10,12-13H2,1-2H3,(H,24,25)
InChIKeyJMMZQUMJKBIQEK-UHFFFAOYSA-N
XLogP3.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid (CID 140994656) is 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid is CCCC(CCC)C(=O)CN1CCC(C(=O)O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JMMZQUMJKBIQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-3-5-14(6-4-2)17(23)12-22-10-9-16(21(24)25)20(22)15-7-8-18-19(11-15)27-13-26-18/h7-8,11,14,16,20H,3-6,9-10,12-13H2,1-2H3,(H,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(2-oxo-3-propylhexyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 140994656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).