methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate

C8H11F2NO2 — CID 130796535

IUPACmethyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)C1NC2CC1C(F)(F)C2
InChIInChI=1S/C8H11F2NO2/c1-13-7(12)6-5-2-4(11-6)3-8(5,9)10/h4-6,11H,2-3H2,1H3
InChIKeyKGWYBMOELYOWRD-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.55
Rot. Bonds1

About methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 130796535) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID130796535
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Namemethyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)C1NC2CC1C(F)(F)C2
InChIInChI=1S/C8H11F2NO2/c1-13-7(12)6-5-2-4(11-6)3-8(5,9)10/h4-6,11H,2-3H2,1H3
InChIKeyKGWYBMOELYOWRD-UHFFFAOYSA-N
XLogP0.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
CID 172655153
[(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
CID 58595488
methyl spiro[3-azabicyclo[4.1.0]heptane-4,1'-cyclopropane]-2-carboxylate
CID 105439481
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate
CID 42640503
methyl (2R,3S)-3-hydroxypiperidine-2-carboxylate;hydrochloride
CID 155973336
methyl (3R)-3-hydroxypyrrolidine-2-carboxylate
CID 54509998
dimethyl 4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4,6-dicarboxylate
CID 67190469
methyl (2S,3R,4S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methylpiperidine-2-carboxylate
CID 11424240
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
tert-butyl 6-[dimethoxy(methyl)silyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59734884

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 130796535) is methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)C1NC2CC1C(F)(F)C2.
What is the InChIKey of methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is KGWYBMOELYOWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-13-7(12)6-5-2-4(11-6)3-8(5,9)10/h4-6,11H,2-3H2,1H3.
What are the key properties of methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 191.18 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 130796535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).