Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate

C11H20ClNO4S — CID 72212376

IUPACtert-butyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)CS(=O)(=O)Cl
InChIInChI=1S/C11H20ClNO4S/c1-11(2,3)17-10(14)13-6-4-9(5-7-13)8-18(12,15)16/h9H,4-8H2,1-3H3
InChIKeyAYOXDBOOFYZYJD-UHFFFAOYSA-N
MW297.80 g/mol
LogP2.00
Rot. Bonds4

About Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate

Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate (PubChem CID 72212376) has the molecular formula C11H20ClNO4S and a molecular weight of 297.80 g/mol. Its IUPAC name is tert-butyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
PubChem CID72212376
Molecular FormulaC11H20ClNO4S
Molecular Weight297.80 g/mol
Exact Mass297.08
IUPAC Nametert-butyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)CS(=O)(=O)Cl
InChIInChI=1S/C11H20ClNO4S/c1-11(2,3)17-10(14)13-6-4-9(5-7-13)8-18(12,15)16/h9H,4-8H2,1-3H3
InChIKeyAYOXDBOOFYZYJD-UHFFFAOYSA-N
XLogP2.00
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity388

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-sulfamoylpiperidine-1-carboxylate
CID 66589106
Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate
CID 130141517
sodium (3R)-1-((tert-butoxy)carbonyl)piperidine-3-sulfinate
CID 155819765
Tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 2765838
tert-Butyl 4-(chlorosulfonyl)piperidine-1-carboxylate
CID 45789737
tert-Butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
1-Piperidinecarboxylic acid, 3-(chlorosulfonyl)-, 1,1-dimethylethyl ester
CID 72213028
Tert-butyl 3-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate
CID 122163186
tert-butyl (3S)-3-((chlorosulfonyl)methyl)piperidine-1-carboxylate
CID 98461158
tert-butyl (3R)-3-((chlorosulfonyl)methyl)piperidine-1-carboxylate
CID 98461159
Tert-butyl 4-[(fluorosulfonyl)methyl]piperidine-1-carboxylate
CID 115051750
Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 119031496

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate (CID 72212376) is tert-butyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC1)CS(=O)(=O)Cl.
What is the InChIKey of Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate?
The InChIKey is AYOXDBOOFYZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S/c1-11(2,3)17-10(14)13-6-4-9(5-7-13)8-18(12,15)16/h9H,4-8H2,1-3H3.
What are the key properties of Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate?
Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate has a molecular weight of 297.80 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 72212376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).