2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C20H30N2O6S — CID 139906214

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1CCC(C(=O)O)C1c1ccc2c(c1)OCO2)S(=O)(=O)CCC
InChIInChI=1S/C20H30N2O6S/c1-3-8-22(29(25,26)12-4-2)11-10-21-9-7-16(20(23)24)19(21)15-5-6-17-18(13-15)28-14-27-17/h5-6,13,16,19H,3-4,7-12,14H2,1-2H3,(H,23,24)
InChIKeyWLQCATIWYVXMLI-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.31
Rot. Bonds10

About 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 139906214) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID139906214
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1CCC(C(=O)O)C1c1ccc2c(c1)OCO2)S(=O)(=O)CCC
InChIInChI=1S/C20H30N2O6S/c1-3-8-22(29(25,26)12-4-2)11-10-21-9-7-16(20(23)24)19(21)15-5-6-17-18(13-15)28-14-27-17/h5-6,13,16,19H,3-4,7-12,14H2,1-2H3,(H,23,24)
InChIKeyWLQCATIWYVXMLI-UHFFFAOYSA-N
XLogP2.31
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 139906214) is 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCN(CCN1CCC(C(=O)O)C1c1ccc2c(c1)OCO2)S(=O)(=O)CCC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WLQCATIWYVXMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-3-8-22(29(25,26)12-4-2)11-10-21-9-7-16(20(23)24)19(21)15-5-6-17-18(13-15)28-14-27-17/h5-6,13,16,19H,3-4,7-12,14H2,1-2H3,(H,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 426.54 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139906214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).