ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate

C14H25N3O5S — CID 24730494

IUPACethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(S(C)(=O)=O)C(C(=O)N2CCCC2)C1
InChIInChI=1S/C14H25N3O5S/c1-3-22-13(18)11-15-8-9-17(23(2,20)21)12(10-15)14(19)16-6-4-5-7-16/h12H,3-11H2,1-2H3
InChIKeySTBBOJQAQUBDDL-UHFFFAOYSA-N
MW347.44 g/mol
LogP-0.88
Rot. Bonds5

About ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate

ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate (PubChem CID 24730494) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate
PubChem CID24730494
Molecular FormulaC14H25N3O5S
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC Nameethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(S(C)(=O)=O)C(C(=O)N2CCCC2)C1
InChIInChI=1S/C14H25N3O5S/c1-3-22-13(18)11-15-8-9-17(23(2,20)21)12(10-15)14(19)16-6-4-5-7-16/h12H,3-11H2,1-2H3
InChIKeySTBBOJQAQUBDDL-UHFFFAOYSA-N
XLogP-0.88
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Methoxyethyl)-3-[4-(propylsulfonyl)piperazino]-2-pyrrolidinone
CID 91925737
3-[4-(Butylsulfonyl)piperazino]-1-(2-methoxyethyl)-2-pyrrolidinone
CID 91925764
Ethyl 2-[4-acetyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate
CID 24730489
(4-Ethyl-1-methylsulfonylpiperazin-2-yl)-morpholin-4-ylmethanone
CID 24733176
methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate
CID 7161676
methyl (2R)-4-(2-methoxyacetyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161677
methyl (2R)-1-acetyl-4-methylsulfonylpiperazine-2-carboxylate
CID 11887330
methyl (2R)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carboxylate
CID 11887332
(1-Methylsulfonylpyrrolidin-2-yl)-morpholin-4-ylmethanone
CID 45802312
Ethyl 3-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 53587547
Ethyl 2-[methyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 55003930
Ethyl 2-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propan-2-ylamino]acetate
CID 56068847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate (CID 24730494) is ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(S(C)(=O)=O)C(C(=O)N2CCCC2)C1.
What is the InChIKey of ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate?
The InChIKey is STBBOJQAQUBDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-3-22-13(18)11-15-8-9-17(23(2,20)21)12(10-15)14(19)16-6-4-5-7-16/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate?
ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate has a molecular weight of 347.44 g/mol, XLogP of -0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methylsulfonyl-3-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 24730494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).