methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride

C8H12ClF2NO2 — CID 121207588

IUPACmethyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride
SMILESCOC(=O)C12CNCCC1C2(F)F.Cl
InChIInChI=1S/C8H11F2NO2.ClH/c1-13-6(12)7-4-11-3-2-5(7)8(7,9)10;/h5,11H,2-4H2,1H3;1H
InChIKeyWYDDZTOIUCMGHK-UHFFFAOYSA-N
MW227.64 g/mol
LogP0.83
Rot. Bonds1

About methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride

methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride (PubChem CID 121207588) has the molecular formula C8H12ClF2NO2 and a molecular weight of 227.64 g/mol. Its IUPAC name is methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride
PubChem CID121207588
Molecular FormulaC8H12ClF2NO2
Molecular Weight227.64 g/mol
Exact Mass227.05
IUPAC Namemethyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride
SMILESCOC(=O)C12CNCCC1C2(F)F.Cl
InChIInChI=1S/C8H11F2NO2.ClH/c1-13-6(12)7-4-11-3-2-5(7)8(7,9)10;/h5,11H,2-4H2,1H3;1H
InChIKeyWYDDZTOIUCMGHK-UHFFFAOYSA-N
XLogP0.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,6S)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 129321000
(1S,6R)-7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 129320998
methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate
CID 121207594
methyl 4-hydroxy-3-methylpiperidine-3-carboxylate
CID 66976940
(1R,6R)-7,7-difluoro-1-methyl-3-azabicyclo[4.1.0]heptane;hydrochloride
CID 146082174
methyl piperidin-4-yl carbonate;hydrochloride
CID 69353904
methyl 4-(difluoromethyl)-3-ethylpiperidine-3-carboxylate
CID 175554866
3,3-difluoro-N-methoxypiperidine-4-carboxamide
CID 131047905
methyl 1-(piperidine-4-carbonylamino)cycloheptane-1-carboxylate
CID 119279270
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745
3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride
CID 159862260
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446

Frequently Asked Questions

What is the IUPAC name of methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride (CID 121207588) is methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride is COC(=O)C12CNCCC1C2(F)F.Cl.
What is the InChIKey of methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride?
The InChIKey is WYDDZTOIUCMGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2.ClH/c1-13-6(12)7-4-11-3-2-5(7)8(7,9)10;/h5,11H,2-4H2,1H3;1H.
What are the key properties of methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride?
methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride has a molecular weight of 227.64 g/mol, XLogP of 0.83, 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-1-carboxylate;hydrochloride is sourced from PubChem (CID 121207588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).