methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate

C26H42N2O6S — CID 22322701

IUPACmethyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate
SMILESCCCCCC1C(C(=O)OC)C(c2ccc3c(c2)OCO3)CN1CCN(CCC)S(=O)(=O)CCC
InChIInChI=1S/C26H42N2O6S/c1-5-8-9-10-22-25(26(29)32-4)21(20-11-12-23-24(17-20)34-19-33-23)18-27(22)14-15-28(13-6-2)35(30,31)16-7-3/h11-12,17,21-22,25H,5-10,13-16,18-19H2,1-4H3
InChIKeyWPTFUMLSPFGWFC-UHFFFAOYSA-N
MW510.70 g/mol
LogP4.00
Rot. Bonds14

About methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate

methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate (PubChem CID 22322701) has the molecular formula C26H42N2O6S and a molecular weight of 510.70 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate
PubChem CID22322701
Molecular FormulaC26H42N2O6S
Molecular Weight510.70 g/mol
Exact Mass510.28
IUPAC Namemethyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate
SMILESCCCCCC1C(C(=O)OC)C(c2ccc3c(c2)OCO3)CN1CCN(CCC)S(=O)(=O)CCC
InChIInChI=1S/C26H42N2O6S/c1-5-8-9-10-22-25(26(29)32-4)21(20-11-12-23-24(17-20)34-19-33-23)18-27(22)14-15-28(13-6-2)35(30,31)16-7-3/h11-12,17,21-22,25H,5-10,13-16,18-19H2,1-4H3
InChIKeyWPTFUMLSPFGWFC-UHFFFAOYSA-N
XLogP4.00
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate
CID 22322982
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylate
CID 10769696
4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 22612929
[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
CID 70104886
4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 22322706
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 10650638
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54426497
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 11960390
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 91350640
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 102426215
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 102426220

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate (CID 22322701) is methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate is CCCCCC1C(C(=O)OC)C(c2ccc3c(c2)OCO3)CN1CCN(CCC)S(=O)(=O)CCC.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate?
The InChIKey is WPTFUMLSPFGWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O6S/c1-5-8-9-10-22-25(26(29)32-4)21(20-11-12-23-24(17-20)34-19-33-23)18-27(22)14-15-28(13-6-2)35(30,31)16-7-3/h11-12,17,21-22,25H,5-10,13-16,18-19H2,1-4H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate?
methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate has a molecular weight of 510.70 g/mol, XLogP of 4.00, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 22322701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).