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

C22H20F2N2O2 — CID 170903388

IUPACbenzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
SMILESN#Cc1ccc(C2CC3(CCN2C(=O)OCc2ccccc2)CC3(F)F)cc1
InChIInChI=1S/C22H20F2N2O2/c23-22(24)15-21(22)10-11-26(20(27)28-14-17-4-2-1-3-5-17)19(12-21)18-8-6-16(13-25)7-9-18/h1-9,19H,10-12,14-15H2
InChIKeyXNTOUJXVNJFPFD-UHFFFAOYSA-N
MW382.41 g/mol
LogP5.06
Rot. Bonds3

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

benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 170903388) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID170903388
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Namebenzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
SMILESN#Cc1ccc(C2CC3(CCN2C(=O)OCc2ccccc2)CC3(F)F)cc1
InChIInChI=1S/C22H20F2N2O2/c23-22(24)15-21(22)10-11-26(20(27)28-14-17-4-2-1-3-5-17)19(12-21)18-8-6-16(13-25)7-9-18/h1-9,19H,10-12,14-15H2
InChIKeyXNTOUJXVNJFPFD-UHFFFAOYSA-N
XLogP5.06
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 176842241
benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate
CID 125483095
benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate
CID 176894561
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579
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
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate (CID 170903388) is benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate is N#Cc1ccc(C2CC3(CCN2C(=O)OCc2ccccc2)CC3(F)F)cc1.
What is the InChIKey of benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is XNTOUJXVNJFPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c23-22(24)15-21(22)10-11-26(20(27)28-14-17-4-2-1-3-5-17)19(12-21)18-8-6-16(13-25)7-9-18/h1-9,19H,10-12,14-15H2.
What are the key properties of benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate?
benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 170903388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).