trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate

C11H16F2O2 — CID 10704017

IUPACtrans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate
SMILESC=CC1C[C@@H](C)[C@H](C(=O)OCC)C1(F)F
InChIInChI=1S/C11H16F2O2/c1-4-8-6-7(3)9(11(8,12)13)10(14)15-5-2/h4,7-9H,1,5-6H2,2-3H3/t7-,8?,9-/m1/s1
InChIKeyAFZFXDJGJZVAQK-PSGOWDBMSA-N
MW218.24 g/mol
LogP2.64
Rot. Bonds3

About trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate

trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate (PubChem CID 10704017) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate
PubChem CID10704017
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Nametrans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate
SMILESC=CC1C[C@@H](C)[C@H](C(=O)OCC)C1(F)F
InChIInChI=1S/C11H16F2O2/c1-4-8-6-7(3)9(11(8,12)13)10(14)15-5-2/h4,7-9H,1,5-6H2,2-3H3/t7-,8?,9-/m1/s1
InChIKeyAFZFXDJGJZVAQK-PSGOWDBMSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-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

2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148
Pentadecafluorooctyl-5-norbornene-2-carboxylate
CID 92002166
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-methyl-, ethyl ester
CID 106865
2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101197381
ethyl (1R,2S,3R,4S)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101790492
ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134965528
Ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate
CID 20726896
Ethyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20802369
3-Trifluoromethyl-bicyclo[2.2.1]hept-5-ene-2 carboxylic acid tert-butyl ester
CID 21946943
2,2,2-Trifluoroethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023869
2,2,2-Trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate (CID 10704017) is trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate is C=CC1C[C@@H](C)[C@H](C(=O)OCC)C1(F)F.
What is the InChIKey of trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate?
The InChIKey is AFZFXDJGJZVAQK-PSGOWDBMSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-4-8-6-7(3)9(11(8,12)13)10(14)15-5-2/h4,7-9H,1,5-6H2,2-3H3/t7-,8?,9-/m1/s1.
What are the key properties of trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate?
trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate has a molecular weight of 218.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 10704017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).