benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate

C22H23F2NO2 — CID 176842241

IUPACbenzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
SMILESCc1ccc(C2CC3(CCN2C(=O)OCc2ccccc2)CC3(F)F)cc1
InChIInChI=1S/C22H23F2NO2/c1-16-7-9-18(10-8-16)19-13-21(15-22(21,23)24)11-12-25(19)20(26)27-14-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3
InChIKeyXTSDYNBYSHTZMH-UHFFFAOYSA-N
MW371.43 g/mol
LogP5.49
Rot. Bonds3

About benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate

benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 176842241) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID176842241
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namebenzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
SMILESCc1ccc(C2CC3(CCN2C(=O)OCc2ccccc2)CC3(F)F)cc1
InChIInChI=1S/C22H23F2NO2/c1-16-7-9-18(10-8-16)19-13-21(15-22(21,23)24)11-12-25(19)20(26)27-14-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3
InChIKeyXTSDYNBYSHTZMH-UHFFFAOYSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 170903388
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate
CID 172515472
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate (CID 176842241) is benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate is Cc1ccc(C2CC3(CCN2C(=O)OCc2ccccc2)CC3(F)F)cc1.
What is the InChIKey of benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is XTSDYNBYSHTZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-16-7-9-18(10-8-16)19-13-21(15-22(21,23)24)11-12-25(19)20(26)27-14-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3.
What are the key properties of benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate?
benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 176842241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).