ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C12H18N2O4S — CID 6623801

IUPACethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C
InChIInChI=1S/C12H18N2O4S/c1-3-18-12(15)11-8-10(9-13(11)2)19(16,17)14-6-4-5-7-14/h8-9H,3-7H2,1-2H3
InChIKeyHCNTZOSUVIWTTO-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.99
Rot. Bonds4

About ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 6623801) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID6623801
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C
InChIInChI=1S/C12H18N2O4S/c1-3-18-12(15)11-8-10(9-13(11)2)19(16,17)14-6-4-5-7-14/h8-9H,3-7H2,1-2H3
InChIKeyHCNTZOSUVIWTTO-UHFFFAOYSA-N
XLogP0.99
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 6623801) is ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is HCNTZOSUVIWTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-18-12(15)11-8-10(9-13(11)2)19(16,17)14-6-4-5-7-14/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 6623801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).