dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate

C10H13FO4 — CID 177449401

IUPACdimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)[C@@H]2C[C@]12C(=O)OC
InChIInChI=1S/C10H13FO4/c1-14-8(12)5-3-7(11)6-4-10(5,6)9(13)15-2/h5-7H,3-4H2,1-2H3/t5-,6-,7+,10-/m0/s1
InChIKeyREFVRNFWKQUJII-DOACCVQLSA-N
MW216.21 g/mol
LogP0.70
Rot. Bonds2

About dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate

dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate (PubChem CID 177449401) has the molecular formula C10H13FO4 and a molecular weight of 216.21 g/mol. Its IUPAC name is dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate
PubChem CID177449401
Molecular FormulaC10H13FO4
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Namedimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)[C@@H]2C[C@]12C(=O)OC
InChIInChI=1S/C10H13FO4/c1-14-8(12)5-3-7(11)6-4-10(5,6)9(13)15-2/h5-7H,3-4H2,1-2H3/t5-,6-,7+,10-/m0/s1
InChIKeyREFVRNFWKQUJII-DOACCVQLSA-N
XLogP0.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate 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

dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate
CID 131844843
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate
CID 86185382
methyl 2,3-difluorocyclobutane-1-carboxylate
CID 175603308
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
cis-methyl (1S,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11298222
cis-methyl (1R,2S)-2-(1-fluoroethenyl)-2-methylcyclopropane-1-carboxylate
CID 11435080
methyl 2,3-difluorocyclopentane-1-carboxylate
CID 19077661
2-methoxycarbonylspiro[2.2]pentane-5-carboxylic acid
CID 82598117
trans-methyl (1S,3S)-3-fluorocyclopentane-1-carboxylate
CID 129418708

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate (CID 177449401) is dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](F)[C@@H]2C[C@]12C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate?
The InChIKey is REFVRNFWKQUJII-DOACCVQLSA-N. The full InChI is InChI=1S/C10H13FO4/c1-14-8(12)5-3-7(11)6-4-10(5,6)9(13)15-2/h5-7H,3-4H2,1-2H3/t5-,6-,7+,10-/m0/s1.
What are the key properties of dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate?
dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate has a molecular weight of 216.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate is sourced from PubChem (CID 177449401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).