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

C17H21ClFNO2S — CID 150583802

IUPACtert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Sc3ccc(F)cc3Cl)C2)C1
InChIInChI=1S/C17H21ClFNO2S/c1-16(2,3)22-15(21)20-9-17(10-20)7-12(8-17)23-14-5-4-11(19)6-13(14)18/h4-6,12H,7-10H2,1-3H3
InChIKeyIOKCNRLRVAMUEW-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.97
Rot. Bonds2

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

tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 150583802) has the molecular formula C17H21ClFNO2S and a molecular weight of 357.88 g/mol. Its IUPAC name is tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID150583802
Molecular FormulaC17H21ClFNO2S
Molecular Weight357.88 g/mol
Exact Mass357.10
IUPAC Nametert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Sc3ccc(F)cc3Cl)C2)C1
InChIInChI=1S/C17H21ClFNO2S/c1-16(2,3)22-15(21)20-9-17(10-20)7-12(8-17)23-14-5-4-11(19)6-13(14)18/h4-6,12H,7-10H2,1-3H3
InChIKeyIOKCNRLRVAMUEW-UHFFFAOYSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate (CID 150583802) is tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Sc3ccc(F)cc3Cl)C2)C1.
What is the InChIKey of tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IOKCNRLRVAMUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO2S/c1-16(2,3)22-15(21)20-9-17(10-20)7-12(8-17)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)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 357.88 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-chloro-4-fluorophenyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 150583802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).