tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate

C13H23NO5S — CID 53485471

IUPACtert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C13H23NO5S/c1-13(2,3)19-12(16)14-7-5-6-10(8-14)11(15)9-20(4,17)18/h10H,5-9H2,1-4H3
InChIKeyQWPLMQDSSZGEIH-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.25
Rot. Bonds3

About tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate

tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate (PubChem CID 53485471) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate
PubChem CID53485471
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nametert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C13H23NO5S/c1-13(2,3)19-12(16)14-7-5-6-10(8-14)11(15)9-20(4,17)18/h10H,5-9H2,1-4H3
InChIKeyQWPLMQDSSZGEIH-UHFFFAOYSA-N
XLogP1.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
methylidene-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-3-oxopropanoyl]oxidanium
CID 58853396
tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
CID 93481128
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
potassium methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]azanide
CID 142544940
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate (CID 53485471) is tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)CS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate?
The InChIKey is QWPLMQDSSZGEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-13(2,3)19-12(16)14-7-5-6-10(8-14)11(15)9-20(4,17)18/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate?
tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 53485471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).