methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate

C7H8F2O3 — CID 146049588

IUPACmethyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(F)F)CC(=O)C1
InChIInChI=1S/C7H8F2O3/c1-12-6(11)7(5(8)9)2-4(10)3-7/h5H,2-3H2,1H3
InChIKeyZSYNYSGTZSDRHU-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.77
Rot. Bonds2

About methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate

methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate (PubChem CID 146049588) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate
PubChem CID146049588
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Namemethyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(F)F)CC(=O)C1
InChIInChI=1S/C7H8F2O3/c1-12-6(11)7(5(8)9)2-4(10)3-7/h5H,2-3H2,1H3
InChIKeyZSYNYSGTZSDRHU-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate 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

methyl 1-(difluoromethyl)cyclopentane-1-carboxylate
CID 130648445
methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
CID 165476267
methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate
CID 13394829
methyl 1-propan-2-ylcyclopropane-1-carboxylate
CID 59734384
methyl 1-(1-amino-2,2,2-trifluoroethyl)cyclopropane-1-carboxylate
CID 115020911
methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391
methyl 1-acetamido-4-oxocyclohexane-1-carboxylate
CID 10584690
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
methyl 1-cyano-4-oxocyclohexane-1-carboxylate
CID 10821265
methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate
CID 154177184
methyl 1-(1-aminoethyl)cyclobutane-1-carboxylate
CID 115012255
methyl 1-(2,6-dimethylphenyl)-3-(1-hydroxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 58218818

Frequently Asked Questions

What is the IUPAC name of methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate (CID 146049588) is methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate is COC(=O)C1(C(F)F)CC(=O)C1.
What is the InChIKey of methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate?
The InChIKey is ZSYNYSGTZSDRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c1-12-6(11)7(5(8)9)2-4(10)3-7/h5H,2-3H2,1H3.
What are the key properties of methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate?
methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate has a molecular weight of 178.13 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 146049588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).