methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate

C8H11F2NO2 — CID 121207594

IUPACmethyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate
SMILESCOC(=O)C12CCNCC1C2(F)F
InChIInChI=1S/C8H11F2NO2/c1-13-6(12)7-2-3-11-4-5(7)8(7,9)10/h5,11H,2-4H2,1H3
InChIKeyVOXYUGPUTDHFID-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.40
Rot. Bonds1

About methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate

methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate (PubChem CID 121207594) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate
PubChem CID121207594
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Namemethyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate
SMILESCOC(=O)C12CCNCC1C2(F)F
InChIInChI=1S/C8H11F2NO2/c1-13-6(12)7-2-3-11-4-5(7)8(7,9)10/h5,11H,2-4H2,1H3
InChIKeyVOXYUGPUTDHFID-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate with MolForge

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Related Compounds

7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 121207590
methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride
CID 121207588
methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
CID 135382656
methyl (3R,4S)-3,4-dimethoxypiperidine-4-carboxylate;hydrochloride
CID 154577268
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745
2,2-difluoro-5-methyl-7-azaspiro[2.6]nonane-1-carboxylic acid
CID 156736162
methyl 4-aminopiperidine-4-carboxylate
CID 22907215
methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
methyl 3-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 114509056
methyl 4-(cyclopropylamino)-3-ethylpiperidine-4-carboxylate
CID 114509064
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 4-ethynylpiperidine-4-carboxylate
CID 167730747

Frequently Asked Questions

What is the IUPAC name of methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate?
The IUPAC name of methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate (CID 121207594) is methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate.
What is the SMILES notation for methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate?
The canonical SMILES for methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate is COC(=O)C12CCNCC1C2(F)F.
What is the InChIKey of methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate?
The InChIKey is VOXYUGPUTDHFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-13-6(12)7-2-3-11-4-5(7)8(7,9)10/h5,11H,2-4H2,1H3.
What are the key properties of methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate?
methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate has a molecular weight of 191.18 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate is sourced from PubChem (CID 121207594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).