benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate

C15H17F2NO2 — CID 155144869

IUPACbenzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CCC2(F)F)C1
InChIInChI=1S/C15H17F2NO2/c16-15(17)7-6-14(15)8-9-18(11-14)13(19)20-10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyALNBGPPERQROLL-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.44
Rot. Bonds2

About benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate

benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 155144869) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID155144869
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Namebenzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CCC2(F)F)C1
InChIInChI=1S/C15H17F2NO2/c16-15(17)7-6-14(15)8-9-18(11-14)13(19)20-10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyALNBGPPERQROLL-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137432971
benzyl 6,6-difluoro-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155892862
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 135393291
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate (CID 155144869) is benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate is O=C(OCc1ccccc1)N1CCC2(CCC2(F)F)C1.
What is the InChIKey of benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is ALNBGPPERQROLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c16-15(17)7-6-14(15)8-9-18(11-14)13(19)20-10-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate?
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 281.30 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 155144869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).