tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate

C22H32FNO5S — CID 170560980

IUPACtert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COS(=O)(=O)Cc2ccccc2)C2(CCCC2)C1
InChIInChI=1S/C22H32FNO5S/c1-20(2,3)29-19(25)24-14-13-22(23,21(16-24)11-7-8-12-21)17-28-30(26,27)15-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKeyLVRKHXBQCCXKTB-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate

tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate (PubChem CID 170560980) has the molecular formula C22H32FNO5S and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate
PubChem CID170560980
Molecular FormulaC22H32FNO5S
Molecular Weight441.57 g/mol
Exact Mass441.20
IUPAC Nametert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COS(=O)(=O)Cc2ccccc2)C2(CCCC2)C1
InChIInChI=1S/C22H32FNO5S/c1-20(2,3)29-19(25)24-14-13-22(23,21(16-24)11-7-8-12-21)17-28-30(26,27)15-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKeyLVRKHXBQCCXKTB-UHFFFAOYSA-N
XLogP4.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate
CID 171480544
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate (CID 170560980) is tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(COS(=O)(=O)Cc2ccccc2)C2(CCCC2)C1.
What is the InChIKey of tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is LVRKHXBQCCXKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO5S/c1-20(2,3)29-19(25)24-14-13-22(23,21(16-24)11-7-8-12-21)17-28-30(26,27)15-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3.
What are the key properties of tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate?
tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 170560980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).