trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate

C11H16F2O4 — CID 130397057

IUPACtrans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(F)(F)C[C@@H]1C(=O)OCC
InChIInChI=1S/C11H16F2O4/c1-3-16-9(14)7-5-11(12,13)6-8(7)10(15)17-4-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyWCPWMUIXTQDMCA-YUMQZZPRSA-N
MW250.24 g/mol
LogP1.77
Rot. Bonds4

About trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate

trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate (PubChem CID 130397057) has the molecular formula C11H16F2O4 and a molecular weight of 250.24 g/mol. Its IUPAC name is trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate
PubChem CID130397057
Molecular FormulaC11H16F2O4
Molecular Weight250.24 g/mol
Exact Mass250.10
IUPAC Nametrans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(F)(F)C[C@@H]1C(=O)OCC
InChIInChI=1S/C11H16F2O4/c1-3-16-9(14)7-5-11(12,13)6-8(7)10(15)17-4-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyWCPWMUIXTQDMCA-YUMQZZPRSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate (CID 130397057) is trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate is CCOC(=O)[C@H]1CC(F)(F)C[C@@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate?
The InChIKey is WCPWMUIXTQDMCA-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16F2O4/c1-3-16-9(14)7-5-11(12,13)6-8(7)10(15)17-4-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate?
trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate has a molecular weight of 250.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1S,2S)-4,4-difluorocyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 130397057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).