tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate

C17H22F3NO4S — CID 90891523

IUPACtert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO4S/c1-16(2,3)25-15(22)14-6-4-5-11-21(14)26(23,24)13-9-7-12(8-10-13)17(18,19)20/h7-10,14H,4-6,11H2,1-3H3/t14-/m1/s1
InChIKeyKVVPBMZBZZGWGC-CQSZACIVSA-N
MW393.43 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate

tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate (PubChem CID 90891523) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
PubChem CID90891523
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Nametert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO4S/c1-16(2,3)25-15(22)14-6-4-5-11-21(14)26(23,24)13-9-7-12(8-10-13)17(18,19)20/h7-10,14H,4-6,11H2,1-3H3/t14-/m1/s1
InChIKeyKVVPBMZBZZGWGC-CQSZACIVSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate (CID 90891523) is tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate?
The InChIKey is KVVPBMZBZZGWGC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-16(2,3)25-15(22)14-6-4-5-11-21(14)26(23,24)13-9-7-12(8-10-13)17(18,19)20/h7-10,14H,4-6,11H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate?
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 90891523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).