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

C16H31N3O5S — CID 113067915

IUPACethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(=O)C(C)(C)C)S(C)(=O)=O)CC1
InChIInChI=1S/C16H31N3O5S/c1-6-24-15(21)18-10-7-13(8-11-18)19(25(5,22)23)12-9-17-14(20)16(2,3)4/h13H,6-12H2,1-5H3,(H,17,20)
InChIKeyRMTZMNDAWDPQQJ-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.03
Rot. Bonds6

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

ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 113067915) has the molecular formula C16H31N3O5S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID113067915
Molecular FormulaC16H31N3O5S
Molecular Weight377.51 g/mol
Exact Mass377.20
IUPAC Nameethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(=O)C(C)(C)C)S(C)(=O)=O)CC1
InChIInChI=1S/C16H31N3O5S/c1-6-24-15(21)18-10-7-13(8-11-18)19(25(5,22)23)12-9-17-14(20)16(2,3)4/h13H,6-12H2,1-5H3,(H,17,20)
InChIKeyRMTZMNDAWDPQQJ-UHFFFAOYSA-N
XLogP1.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate (CID 113067915) is ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCNC(=O)C(C)(C)C)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is RMTZMNDAWDPQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5S/c1-6-24-15(21)18-10-7-13(8-11-18)19(25(5,22)23)12-9-17-14(20)16(2,3)4/h13H,6-12H2,1-5H3,(H,17,20).
What are the key properties of ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate?
ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113067915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).