tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate

C13H23NO5S — CID 58898900

IUPACtert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate
SMILESCOC(=O)CS(=O)N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO5S/c1-13(2,3)19-12(16)10-5-7-14(8-6-10)20(17)9-11(15)18-4/h10H,5-9H2,1-4H3
InChIKeyPEMTXFFWJIKQBS-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.88
Rot. Bonds4

About tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate

tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate (PubChem CID 58898900) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate
PubChem CID58898900
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nametert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate
SMILESCOC(=O)CS(=O)N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO5S/c1-13(2,3)19-12(16)10-5-7-14(8-6-10)20(17)9-11(15)18-4/h10H,5-9H2,1-4H3
InChIKeyPEMTXFFWJIKQBS-UHFFFAOYSA-N
XLogP0.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CID 2763709
Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
Methyl 1-(2-sulfamoylethyl)piperidine-4-carboxylate
CID 56828082
2,2-Dimethylpropyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 72023293
Ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
CID 82898139
Methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
CID 82901665
Methyl 1-[imino(methyl)oxo-lambda6-sulfanyl]piperidine-4-carboxylate
CID 145874327
1-[(2-Ethoxy-2-oxoethyl)sulfonyl]-4-piperidinecarboxylic acid
CID 17906600
Ethyl 1-propan-2-ylsulfonylpiperidine-4-carboxylate
CID 21334237
Tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
CID 58898885
2,3-Dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
CID 58898892
Tert-butyl 1-(2-methoxy-2-oxoethyl)sulfonylpiperidine-4-carboxylate
CID 58898916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate (CID 58898900) is tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate is COC(=O)CS(=O)N1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate?
The InChIKey is PEMTXFFWJIKQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-13(2,3)19-12(16)10-5-7-14(8-6-10)20(17)9-11(15)18-4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate?
tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate is sourced from PubChem (CID 58898900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).