trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate

C13H19F3O5 — CID 70039302

IUPACtrans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(OCC(F)(F)F)C[C@H]1C(=O)OCC
InChIInChI=1S/C13H19F3O5/c1-3-19-11(17)9-5-8(21-7-13(14,15)16)6-10(9)12(18)20-4-2/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyIEJGASUMCURISE-NXEZZACHSA-N
MW312.28 g/mol
LogP2.09
Rot. Bonds6

About trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate

trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate (PubChem CID 70039302) has the molecular formula C13H19F3O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate
PubChem CID70039302
Molecular FormulaC13H19F3O5
Molecular Weight312.28 g/mol
Exact Mass312.12
IUPAC Nametrans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(OCC(F)(F)F)C[C@H]1C(=O)OCC
InChIInChI=1S/C13H19F3O5/c1-3-19-11(17)9-5-8(21-7-13(14,15)16)6-10(9)12(18)20-4-2/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyIEJGASUMCURISE-NXEZZACHSA-N
XLogP2.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate (CID 70039302) is trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(OCC(F)(F)F)C[C@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate?
The InChIKey is IEJGASUMCURISE-NXEZZACHSA-N. The full InChI is InChI=1S/C13H19F3O5/c1-3-19-11(17)9-5-8(21-7-13(14,15)16)6-10(9)12(18)20-4-2/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate?
trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate has a molecular weight of 312.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1R,2R)-4-(2,2,2-trifluoroethoxy)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 70039302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).