cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate

C8H12F2O2 — CID 155904398

IUPACcis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C8H12F2O2/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7H,2-4H2,1H3/t5?,6-,7+
InChIKeyIUNGYIKEKVKPOM-DGUCWDHESA-N
MW178.18 g/mol
LogP1.64
Rot. Bonds2

About cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate

cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate (PubChem CID 155904398) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate
PubChem CID155904398
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namecis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C8H12F2O2/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7H,2-4H2,1H3/t5?,6-,7+
InChIKeyIUNGYIKEKVKPOM-DGUCWDHESA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl cyclopentanecarboxylate
CID 78365
Ethyl cyclopentanecarboxylate
CID 79550
Hexanoic acid, 4-methyl-, ethyl ester
CID 102647
Cyclopentanecarboxylic acid, hexyl ester
CID 575367
2-Ethylhexyl cyclopentanecarboxylate
CID 566239
Cyclopentanecarboxylic acid, 1-fluoro-2-oxo-, ethyl ester
CID 10986766
Ethyl3-methylhexanoate
CID 12266707
Ethyl 2-(2,2-difluorocyclopentyl)acetate
CID 58288284
Methyl 3,3-difluorocyclopentane-1-carboxylate
CID 71742948
Methyl 2,2-difluorocyclopentane-1-carboxylate
CID 110209510
Methyl 3-fluorocyclopentane-1-carboxylate
CID 119054924
Ethyl 2-cyclobutyl-2-fluoroacetate
CID 137942243

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate (CID 155904398) is cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate is CCOC(=O)C1C[C@@H](F)[C@@H](F)C1.
What is the InChIKey of cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate?
The InChIKey is IUNGYIKEKVKPOM-DGUCWDHESA-N. The full InChI is InChI=1S/C8H12F2O2/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7H,2-4H2,1H3/t5?,6-,7+.
What are the key properties of cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate?
cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate has a molecular weight of 178.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (3S,4R)-3,4-difluorocyclopentane-1-carboxylate is sourced from PubChem (CID 155904398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).