methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride

C12H20ClN3O4S — CID 120778035

IUPACmethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)c[nH]1.Cl
InChIInChI=1S/C12H19N3O4S.ClH/c1-12(7-13)3-4-15(8-12)20(17,18)9-5-10(14-6-9)11(16)19-2;/h5-6,14H,3-4,7-8,13H2,1-2H3;1H
InChIKeyVERXLXQWRZBICU-UHFFFAOYSA-N
MW337.83 g/mol
LogP0.58
Rot. Bonds4

About methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride

methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 120778035) has the molecular formula C12H20ClN3O4S and a molecular weight of 337.83 g/mol. Its IUPAC name is methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID120778035
Molecular FormulaC12H20ClN3O4S
Molecular Weight337.83 g/mol
Exact Mass337.09
IUPAC Namemethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)c[nH]1.Cl
InChIInChI=1S/C12H19N3O4S.ClH/c1-12(7-13)3-4-15(8-12)20(17,18)9-5-10(14-6-9)11(16)19-2;/h5-6,14H,3-4,7-8,13H2,1-2H3;1H
InChIKeyVERXLXQWRZBICU-UHFFFAOYSA-N
XLogP0.58
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
CID 120778036
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate
CID 120777652
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
CID 120777942
methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120780558
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
CID 120777305
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120778149
N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N-methylacetamide;hydrochloride
CID 120777447
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
CID 120778304
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 120777512

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride (CID 120778035) is methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride is COC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)c[nH]1.Cl.
What is the InChIKey of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is VERXLXQWRZBICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S.ClH/c1-12(7-13)3-4-15(8-12)20(17,18)9-5-10(14-6-9)11(16)19-2;/h5-6,14H,3-4,7-8,13H2,1-2H3;1H.
What are the key properties of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 337.83 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 120778035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).