tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate

C17H19ClF3NO4S — CID 170650907

IUPACtert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(S(=O)(=O)c3cc(Cl)c(F)c(F)c3F)C2)C1
InChIInChI=1S/C17H19ClF3NO4S/c1-16(2,3)26-15(23)22-7-17(8-22)5-9(6-17)27(24,25)11-4-10(18)12(19)14(21)13(11)20/h4,9H,5-8H2,1-3H3
InChIKeyCGQLAGBTRXHOPK-UHFFFAOYSA-N
MW425.86 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170650907) has the molecular formula C17H19ClF3NO4S and a molecular weight of 425.86 g/mol. Its IUPAC name is tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170650907
Molecular FormulaC17H19ClF3NO4S
Molecular Weight425.86 g/mol
Exact Mass425.07
IUPAC Nametert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(S(=O)(=O)c3cc(Cl)c(F)c(F)c3F)C2)C1
InChIInChI=1S/C17H19ClF3NO4S/c1-16(2,3)26-15(23)22-7-17(8-22)5-9(6-17)27(24,25)11-4-10(18)12(19)14(21)13(11)20/h4,9H,5-8H2,1-3H3
InChIKeyCGQLAGBTRXHOPK-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate (CID 170650907) is tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(S(=O)(=O)c3cc(Cl)c(F)c(F)c3F)C2)C1.
What is the InChIKey of tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CGQLAGBTRXHOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NO4S/c1-16(2,3)26-15(23)22-7-17(8-22)5-9(6-17)27(24,25)11-4-10(18)12(19)14(21)13(11)20/h4,9H,5-8H2,1-3H3.
What are the key properties of tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 425.86 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170650907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).