3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid

C12H22N2O6S — CID 61009034

IUPAC3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N(CC)CCC(=O)O
InChIInChI=1S/C12H22N2O6S/c1-3-13(9-7-11(15)16)21(18,19)14-8-5-6-10(14)12(17)20-4-2/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyXWGCERNWZGFNGP-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.06
Rot. Bonds8

About 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid

3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid (PubChem CID 61009034) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid
PubChem CID61009034
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N(CC)CCC(=O)O
InChIInChI=1S/C12H22N2O6S/c1-3-13(9-7-11(15)16)21(18,19)14-8-5-6-10(14)12(17)20-4-2/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyXWGCERNWZGFNGP-UHFFFAOYSA-N
XLogP0.06
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[butyl(2-hydroxyethyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 61448316
3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]propanoic acid
CID 43362296
ethyl 1-[1-hydroxypropan-2-yl(methyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 112548538
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
ethyl 1-(methylsulfamoyl)pyrrolidine-2-carboxylate
CID 43362367
tert-butyl (2S)-1-(diethylsulfamoyl)pyrrolidine-2-carboxylate
CID 81005114
ethyl 1-(diethylsulfamoyl)piperidine-4-carboxylate
CID 43409802
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
(2R)-1-[2-cyanoethyl(ethyl)sulfamoyl]pyrrolidine-2-carboxylic acid
CID 122069672
ethyl 1-(prop-2-enylsulfamoyl)pyrrolidine-2-carboxylate
CID 62734431
2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-2-methylpropanoic acid
CID 61263229
ethyl 1-[(2-amino-2-methylpropyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 115303483

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid (CID 61009034) is 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid is CCOC(=O)C1CCCN1S(=O)(=O)N(CC)CCC(=O)O.
What is the InChIKey of 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid?
The InChIKey is XWGCERNWZGFNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-3-13(9-7-11(15)16)21(18,19)14-8-5-6-10(14)12(17)20-4-2/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid?
3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid has a molecular weight of 322.38 g/mol, XLogP of 0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonyl-ethylamino]propanoic acid is sourced from PubChem (CID 61009034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).