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

C12H19N3O4S — CID 120778036

IUPACmethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)c[nH]1
InChIInChI=1S/C12H19N3O4S/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
InChIKeyWQNCKSVMBYGBMW-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.16
Rot. Bonds4

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

methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 120778036) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
PubChem CID120778036
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)c[nH]1
InChIInChI=1S/C12H19N3O4S/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
InChIKeyWQNCKSVMBYGBMW-UHFFFAOYSA-N
XLogP0.16
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (CID 120778036) is methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)c[nH]1.
What is the InChIKey of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is WQNCKSVMBYGBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/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.
What are the key properties of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.16, 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 is sourced from PubChem (CID 120778036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).