ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride

C13H22ClN3O4S — CID 119971724

IUPACethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCC(N)C2)c1C.Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-8(2)12(9(3)15-11)21(18,19)16-6-5-10(14)7-16;/h10,15H,4-7,14H2,1-3H3;1H
InChIKeyYRALPGKKBSUAEZ-UHFFFAOYSA-N
MW351.86 g/mol
LogP0.95
Rot. Bonds4

About ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride

ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 119971724) has the molecular formula C13H22ClN3O4S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID119971724
Molecular FormulaC13H22ClN3O4S
Molecular Weight351.86 g/mol
Exact Mass351.10
IUPAC Nameethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCC(N)C2)c1C.Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-8(2)12(9(3)15-11)21(18,19)16-6-5-10(14)7-16;/h10,15H,4-7,14H2,1-3H3;1H
InChIKeyYRALPGKKBSUAEZ-UHFFFAOYSA-N
XLogP0.95
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride (CID 119971724) is ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCC(N)C2)c1C.Cl.
What is the InChIKey of ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is YRALPGKKBSUAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-8(2)12(9(3)15-11)21(18,19)16-6-5-10(14)7-16;/h10,15H,4-7,14H2,1-3H3;1H.
What are the key properties of ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride?
ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 119971724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).