ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate

C13H25N3O4S — CID 63871963

IUPACethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C13H25N3O4S/c1-4-20-13(17)12-6-5-7-16(12)21(18,19)15-8-10(2)14-11(3)9-15/h10-12,14H,4-9H2,1-3H3
InChIKeyKRKAYQFUCJBFDQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP-0.06
Rot. Bonds4

About ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate

ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 63871963) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID63871963
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Nameethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C13H25N3O4S/c1-4-20-13(17)12-6-5-7-16(12)21(18,19)15-8-10(2)14-11(3)9-15/h10-12,14H,4-9H2,1-3H3
InChIKeyKRKAYQFUCJBFDQ-UHFFFAOYSA-N
XLogP-0.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-aminopiperidin-1-yl)sulfonylpyrrolidine-2-carboxylate
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ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 43589603
ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate
CID 94810365
ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 82755269
ethyl 1-(methylsulfamoyl)pyrrolidine-2-carboxylate
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CID 59049637
ethyl (3R)-1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 81308957
2-(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103342838
ethyl 1-[(3R)-3-methylpiperazin-1-yl]sulfonylpiperidine-3-carboxylate
CID 104975088
ethyl 1-[(2-amino-2-methylpropyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 115303483
ethyl 1-[1-hydroxypropan-2-yl(methyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 112548538
ethyl 1-[(2-amino-2-oxoethyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 64590448

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate (CID 63871963) is ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1S(=O)(=O)N1CC(C)NC(C)C1.
What is the InChIKey of ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is KRKAYQFUCJBFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-4-20-13(17)12-6-5-7-16(12)21(18,19)15-8-10(2)14-11(3)9-15/h10-12,14H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate?
ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 319.43 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-dimethylpiperazin-1-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 63871963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).