tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate

C16H21FN2O4S — CID 86682348

IUPACtert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN2S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O4S/c1-15(2,3)23-14(20)18-10-16(11-18)8-9-19(16)24(21,22)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyUMCOEGWTJKPLMP-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate

tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate (PubChem CID 86682348) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate
PubChem CID86682348
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Nametert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN2S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O4S/c1-15(2,3)23-14(20)18-10-16(11-18)8-9-19(16)24(21,22)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyUMCOEGWTJKPLMP-UHFFFAOYSA-N
XLogP2.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 52918623
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
CID 175786571
tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
CID 110497987
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
CID 59750843
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160995
tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate
CID 174847393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate (CID 86682348) is tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN2S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate?
The InChIKey is UMCOEGWTJKPLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-15(2,3)23-14(20)18-10-16(11-18)8-9-19(16)24(21,22)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate?
tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 86682348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).