ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate

C14H22N2O4S — CID 20927282

IUPACethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCCC2)c(C)n(C)c1C
InChIInChI=1S/C14H22N2O4S/c1-5-20-14(17)12-10(2)15(4)11(3)13(12)21(18,19)16-8-6-7-9-16/h5-9H2,1-4H3
InChIKeyZGEKCPMWNGGRIQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.60
Rot. Bonds4

About ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate (PubChem CID 20927282) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
PubChem CID20927282
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Nameethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCCC2)c(C)n(C)c1C
InChIInChI=1S/C14H22N2O4S/c1-5-20-14(17)12-10(2)15(4)11(3)13(12)21(18,19)16-8-6-7-9-16/h5-9H2,1-4H3
InChIKeyZGEKCPMWNGGRIQ-UHFFFAOYSA-N
XLogP1.60
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094688
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
ethyl 4-[4-[(3,5-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094704
ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 95075789
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586067
ethyl 4-[4-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53009416
ethyl 1,2,5-trimethyl-4-[(3S)-3-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502420
ethyl 1,2,5-trimethyl-4-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586073

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate (CID 20927282) is ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCCC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate?
The InChIKey is ZGEKCPMWNGGRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-20-14(17)12-10(2)15(4)11(3)13(12)21(18,19)16-8-6-7-9-16/h5-9H2,1-4H3.
What are the key properties of ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 20927282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).