4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C12H19N3O4S — CID 81423390

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CCC(CN)C1
InChIInChI=1S/C12H19N3O4S/c1-7-10(12(16)17)14-8(2)11(7)20(18,19)15-4-3-9(5-13)6-15/h9,14H,3-6,13H2,1-2H3,(H,16,17)
InChIKeyMARCWWNUEILMME-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.30
Rot. Bonds4

About 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 81423390) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID81423390
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CCC(CN)C1
InChIInChI=1S/C12H19N3O4S/c1-7-10(12(16)17)14-8(2)11(7)20(18,19)15-4-3-9(5-13)6-15/h9,14H,3-6,13H2,1-2H3,(H,16,17)
InChIKeyMARCWWNUEILMME-UHFFFAOYSA-N
XLogP0.30
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 115559204
[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061807
ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119971724
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81435905
3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 81427909
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53059519
3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 106313502
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanamine;hydrochloride
CID 119998465
3-(aminomethyl)pyrrolidine-1-sulfonamide
CID 114959335
ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119961813
[1-(2-fluoro-6-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120708491

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 81423390) is 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CCC(CN)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is MARCWWNUEILMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7-10(12(16)17)14-8(2)11(7)20(18,19)15-4-3-9(5-13)6-15/h9,14H,3-6,13H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81423390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).