trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate

C12H18F2O3 — CID 163602665

IUPACtrans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate
SMILESCCOC[C@H]1CC(=C(F)F)C[C@H]1C(=O)OCC
InChIInChI=1S/C12H18F2O3/c1-3-16-7-9-5-8(11(13)14)6-10(9)12(15)17-4-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyGYZRLLLZZVEZQW-NXEZZACHSA-N
MW248.27 g/mol
LogP2.76
Rot. Bonds5

About trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate

trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate (PubChem CID 163602665) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate
PubChem CID163602665
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Nametrans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate
SMILESCCOC[C@H]1CC(=C(F)F)C[C@H]1C(=O)OCC
InChIInChI=1S/C12H18F2O3/c1-3-16-7-9-5-8(11(13)14)6-10(9)12(15)17-4-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyGYZRLLLZZVEZQW-NXEZZACHSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
CID 929224
Diethyl 4,4-difluorocyclopentane-1,2-dicarboxylate
CID 18930466
Butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate
CID 66827543
diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate
CID 130397057
Diethyl 4-methylenecyclopentane-1,2-dicarboxylate
CID 556160
Ethyl 2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73820219
trans-ethyl (1R,5R)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate
CID 10704017
trans-ethyl (1S,5S)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate
CID 102002531
Cyclopentanecarboxylic acid, 3-methylene-2-methoxymethyl-, methyl ester
CID 542462
Cyclopentanecarboxylic acid, 4-methylene-2-methoxymethyl-, methyl ester, trans-
CID 564408
1,2-Cyclopentanedicarboxylic acid, 4-(1-methylethylidene)-, diethyl ester, trans-
CID 572438
Cyclopentanecarboxylic acid, 4-isopropylidene-2-methoxymethyl-, methyl ester
CID 577956

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate (CID 163602665) is trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate is CCOC[C@H]1CC(=C(F)F)C[C@H]1C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate?
The InChIKey is GYZRLLLZZVEZQW-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-3-16-7-9-5-8(11(13)14)6-10(9)12(15)17-4-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate?
trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate has a molecular weight of 248.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 163602665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).