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

C11H19ClFNO4S — CID 119031496

IUPACtert-butyl 4-(chlorosulfonylmethyl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)(CS(=O)(=O)Cl)F
InChIInChI=1S/C11H19ClFNO4S/c1-10(2,3)18-9(15)14-6-4-11(13,5-7-14)8-19(12,16)17/h4-8H2,1-3H3
InChIKeyNXHGNDFJWFCSPS-UHFFFAOYSA-N
MW315.79 g/mol
LogP2.00
Rot. Bonds4

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

Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 119031496) has the molecular formula C11H19ClFNO4S and a molecular weight of 315.79 g/mol. Its IUPAC name is tert-butyl 4-(chlorosulfonylmethyl)-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID119031496
Molecular FormulaC11H19ClFNO4S
Molecular Weight315.79 g/mol
Exact Mass315.07
IUPAC Nametert-butyl 4-(chlorosulfonylmethyl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)(CS(=O)(=O)Cl)F
InChIInChI=1S/C11H19ClFNO4S/c1-10(2,3)18-9(15)14-6-4-11(13,5-7-14)8-19(12,16)17/h4-8H2,1-3H3
InChIKeyNXHGNDFJWFCSPS-UHFFFAOYSA-N
XLogP2.00
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity433

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(chlorosulfonyl)piperidine-1-carboxylate
CID 45789737
Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
CID 72212376
1-Piperidinecarboxylic acid, 3-(chlorosulfonyl)-, 1,1-dimethylethyl ester
CID 72213028
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 3-(fluorosulfonyl)piperidine-1-carboxylate
CID 131125296
Tert-butyl 4-(fluorosulfonyl)piperidine-1-carboxylate
CID 132342134
Tert-butyl 4-[2-(chlorosulfonyl)ethyl]piperidine-1-carboxylate
CID 132371485

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate (CID 119031496) is tert-butyl 4-(chlorosulfonylmethyl)-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC1)(CS(=O)(=O)Cl)F.
What is the InChIKey of Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is NXHGNDFJWFCSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClFNO4S/c1-10(2,3)18-9(15)14-6-4-11(13,5-7-14)8-19(12,16)17/h4-8H2,1-3H3.
What are the key properties of Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate?
Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 315.79 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 119031496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).