tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate

C17H21ClFNO4S — CID 151651458

IUPACtert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(S(=O)(=O)c3ccc(F)cc3Cl)C2)C1
InChIInChI=1S/C17H21ClFNO4S/c1-16(2,3)24-15(21)20-9-17(10-20)7-12(8-17)25(22,23)14-5-4-11(19)6-13(14)18/h4-6,12H,7-10H2,1-3H3
InChIKeyQUPFPVCPNTZOEW-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 151651458) has the molecular formula C17H21ClFNO4S and a molecular weight of 389.88 g/mol. Its IUPAC name is tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID151651458
Molecular FormulaC17H21ClFNO4S
Molecular Weight389.88 g/mol
Exact Mass389.09
IUPAC Nametert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(S(=O)(=O)c3ccc(F)cc3Cl)C2)C1
InChIInChI=1S/C17H21ClFNO4S/c1-16(2,3)24-15(21)20-9-17(10-20)7-12(8-17)25(22,23)14-5-4-11(19)6-13(14)18/h4-6,12H,7-10H2,1-3H3
InChIKeyQUPFPVCPNTZOEW-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-tert-butyl 3-(2-chloro-4-fluorophenylsulfonyl)-pyrrolidine-1-carboxylate
CID 67496058
Tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 67496063
Tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate
CID 146380918
Tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 150583802
Tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylazetidine-1-carboxylate
CID 152014152
Tert-butyl 2-(2-chloro-4-fluorophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 153591898
Tert-butyl 6-(5-chloro-2,3,4-trifluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 170650907
Tert-butyl 4-(2-chlorophenyl)sulfonylpiperidine-1-carboxylate
CID 58724137
tert-Butyl 3-((4-chlorophenyl)sulfonyl)azetidine-1-carboxylate
CID 53425232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate (CID 151651458) is tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(S(=O)(=O)c3ccc(F)cc3Cl)C2)C1.
What is the InChIKey of tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is QUPFPVCPNTZOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO4S/c1-16(2,3)24-15(21)20-9-17(10-20)7-12(8-17)25(22,23)14-5-4-11(19)6-13(14)18/h4-6,12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 151651458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).