4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid

C13H19N3O4S — CID 62061697

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid
SMILESNCC1CCN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1
InChIInChI=1S/C13H19N3O4S/c14-6-9-3-4-15(7-9)21(19,20)11-5-12(13(17)18)16(8-11)10-1-2-10/h5,8-10H,1-4,6-7,14H2,(H,17,18)
InChIKeyBNSJZBMGHIWAHT-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.49
Rot. Bonds5

About 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid

4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid (PubChem CID 62061697) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid
PubChem CID62061697
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid
SMILESNCC1CCN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1
InChIInChI=1S/C13H19N3O4S/c14-6-9-3-4-15(7-9)21(19,20)11-5-12(13(17)18)16(8-11)10-1-2-10/h5,8-10H,1-4,6-7,14H2,(H,17,18)
InChIKeyBNSJZBMGHIWAHT-UHFFFAOYSA-N
XLogP0.49
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-4-(4-hydroxypiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644315
1-cyclopropyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644291
1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 107215627
1-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 103355705
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
1-cyclobutyl-4-sulfamoylpyrrole-2-carboxylic acid
CID 114612783
[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972228
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398
4-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-1-cyclopropylpyrrole-2-carboxylic acid
CID 106168338

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid (CID 62061697) is 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid is NCC1CCN(S(=O)(=O)c2cc(C(=O)O)n(C3CC3)c2)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid?
The InChIKey is BNSJZBMGHIWAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c14-6-9-3-4-15(7-9)21(19,20)11-5-12(13(17)18)16(8-11)10-1-2-10/h5,8-10H,1-4,6-7,14H2,(H,17,18).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid?
4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-1-cyclopropylpyrrole-2-carboxylic acid is sourced from PubChem (CID 62061697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).