tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate

C23H34FNO5S — CID 76683709

IUPACtert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)c(F)c1)C2
InChIInChI=1S/C23H34FNO5S/c1-22(2,3)30-21(26)25-11-9-23(10-12-25)15-17(16-23)6-5-13-29-18-7-8-20(19(24)14-18)31(4,27)28/h7-8,14,17H,5-6,9-13,15-16H2,1-4H3
InChIKeyPSCUPLULPUGOAV-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 76683709) has the molecular formula C23H34FNO5S and a molecular weight of 455.59 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID76683709
Molecular FormulaC23H34FNO5S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Nametert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)c(F)c1)C2
InChIInChI=1S/C23H34FNO5S/c1-22(2,3)30-21(26)25-11-9-23(10-12-25)15-17(16-23)6-5-13-29-18-7-8-20(19(24)14-18)31(4,27)28/h7-8,14,17H,5-6,9-13,15-16H2,1-4H3
InChIKeyPSCUPLULPUGOAV-UHFFFAOYSA-N
XLogP4.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[3-(3-fluoro-4-methanesulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 16733804
Tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 53492467
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 53492528
Tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 59234074
Tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 68229751
Tert-butyl 2-[3-(2-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 71491707
Tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 76683707
Tert-butyl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76683708
Propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76683814
2,2-Dimethylpropyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251500
(1-Methylcyclopropyl) 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251501
Cyclopentyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 76683709) is tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)c(F)c1)C2.
What is the InChIKey of tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is PSCUPLULPUGOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO5S/c1-22(2,3)30-21(26)25-11-9-23(10-12-25)15-17(16-23)6-5-13-29-18-7-8-20(19(24)14-18)31(4,27)28/h7-8,14,17H,5-6,9-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 455.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 76683709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).