ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C13H20N2O4S — CID 68699363

IUPACethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C13H20N2O4S/c1-4-19-13(16)11-9(2)12(10(3)14-11)20(17,18)15-7-5-6-8-15/h14H,4-8H2,1-3H3
InChIKeyBPVYDFAVVDGAHK-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.59
Rot. Bonds4

About ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 68699363) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID68699363
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C13H20N2O4S/c1-4-19-13(16)11-9(2)12(10(3)14-11)20(17,18)15-7-5-6-8-15/h14H,4-8H2,1-3H3
InChIKeyBPVYDFAVVDGAHK-UHFFFAOYSA-N
XLogP1.59
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 68699363) is ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is BPVYDFAVVDGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-19-13(16)11-9(2)12(10(3)14-11)20(17,18)15-7-5-6-8-15/h14H,4-8H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 68699363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).