ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate

C16H28N2O5S — CID 97253051

IUPACethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](C(=O)NCCC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C16H28N2O5S/c1-2-23-16(20)18-9-3-4-14(12-18)15(19)17-8-5-13-6-10-24(21,22)11-7-13/h13-14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyHYZWKGXJEURZPB-AWEZNQCLSA-N
MW360.48 g/mol
LogP1.19
Rot. Bonds5

About ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate

ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97253051) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID97253051
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Nameethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](C(=O)NCCC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C16H28N2O5S/c1-2-23-16(20)18-9-3-4-14(12-18)15(19)17-8-5-13-6-10-24(21,22)11-7-13/h13-14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyHYZWKGXJEURZPB-AWEZNQCLSA-N
XLogP1.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 75438577
ethyl (3S)-3-[[(2R)-2-hydroxypentyl]carbamoyl]piperidine-1-carboxylate
CID 124590693
ethyl 3-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoyl]piperidine-1-carboxylate
CID 60569016
methyl 3-(butylcarbamoyl)piperidine-1-carboxylate
CID 110754259
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide
CID 63252234
ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
ethyl 3-[3-(1-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 134048726
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl 3-(2-bromoacetyl)piperidine-1-carboxylate
CID 20814354
ethyl 2-[2-[[3-(propylcarbamoyl)piperidine-1-carbonyl]amino]ethoxy]acetate
CID 138044979

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate (CID 97253051) is ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](C(=O)NCCC2CCS(=O)(=O)CC2)C1.
What is the InChIKey of ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is HYZWKGXJEURZPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-2-23-16(20)18-9-3-4-14(12-18)15(19)17-8-5-13-6-10-24(21,22)11-7-13/h13-14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate?
ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97253051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).