ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate

C17H33N3O5S — CID 113067916

IUPACethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(=O)C(CC)CC)S(C)(=O)=O)CC1
InChIInChI=1S/C17H33N3O5S/c1-5-14(6-2)16(21)18-10-13-20(26(4,23)24)15-8-11-19(12-9-15)17(22)25-7-3/h14-15H,5-13H2,1-4H3,(H,18,21)
InChIKeyCUFCVGGXSLFWES-UHFFFAOYSA-N
MW391.53 g/mol
LogP1.42
Rot. Bonds9

About ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate

ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 113067916) has the molecular formula C17H33N3O5S and a molecular weight of 391.53 g/mol. Its IUPAC name is ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID113067916
Molecular FormulaC17H33N3O5S
Molecular Weight391.53 g/mol
Exact Mass391.21
IUPAC Nameethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(=O)C(CC)CC)S(C)(=O)=O)CC1
InChIInChI=1S/C17H33N3O5S/c1-5-14(6-2)16(21)18-10-13-20(26(4,23)24)15-8-11-19(12-9-15)17(22)25-7-3/h14-15H,5-13H2,1-4H3,(H,18,21)
InChIKeyCUFCVGGXSLFWES-UHFFFAOYSA-N
XLogP1.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate (CID 113067916) is ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCNC(=O)C(CC)CC)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is CUFCVGGXSLFWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O5S/c1-5-14(6-2)16(21)18-10-13-20(26(4,23)24)15-8-11-19(12-9-15)17(22)25-7-3/h14-15H,5-13H2,1-4H3,(H,18,21).
What are the key properties of ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate?
ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 391.53 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-ethylbutanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113067916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).