ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate

C16H31N3O5S — CID 113140682

IUPACethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)N(CC)CC)S(C)(=O)=O)CC1
InChIInChI=1S/C16H31N3O5S/c1-5-17(6-2)15(20)10-13-19(25(4,22)23)14-8-11-18(12-9-14)16(21)24-7-3/h14H,5-13H2,1-4H3
InChIKeyPJRAJVBGZYEFQH-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.13
Rot. Bonds8

About ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate

ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 113140682) has the molecular formula C16H31N3O5S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID113140682
Molecular FormulaC16H31N3O5S
Molecular Weight377.51 g/mol
Exact Mass377.20
IUPAC Nameethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)N(CC)CC)S(C)(=O)=O)CC1
InChIInChI=1S/C16H31N3O5S/c1-5-17(6-2)15(20)10-13-19(25(4,22)23)14-8-11-18(12-9-14)16(21)24-7-3/h14H,5-13H2,1-4H3
InChIKeyPJRAJVBGZYEFQH-UHFFFAOYSA-N
XLogP1.13
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate
CID 91080746
Methyl 3-[cyclohexyl-(1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]propanoate
CID 167524682
Ethyl 4-(methanesulfonamido)piperidine-1-carboxylate
CID 47121770
Ethyl 4-[3-(dimethylsulfamoyl)propanoylamino]piperidine-1-carboxylate
CID 110343320
Ethyl 4-[methyl(methylsulfonyl)amino]piperidine-1-carboxylate
CID 110868287
Propyl 4-(methanesulfonamido)piperidine-1-carboxylate
CID 112738689
Ethyl 4-[acetyl-[2-(methanesulfonamido)ethyl]amino]piperidine-1-carboxylate
CID 113056403
Ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113067908
Ethyl 4-[2-(butanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
CID 113067909
Ethyl 4-[methylsulfonyl-[2-(pentanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113067912
Ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
CID 113067915
Ethyl 4-[acetyl-[3-(diethylamino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122152

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate (CID 113140682) is ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCC(=O)N(CC)CC)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is PJRAJVBGZYEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5S/c1-5-17(6-2)15(20)10-13-19(25(4,22)23)14-8-11-18(12-9-14)16(21)24-7-3/h14H,5-13H2,1-4H3.
What are the key properties of ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113140682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).