trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate

C14H14F2O4 — CID 94671957

IUPACtrans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)[C@@H](c2ccccc2OC(F)F)C1
InChIInChI=1S/C14H14F2O4/c1-19-13(18)8-6-10(11(17)7-8)9-4-2-3-5-12(9)20-14(15)16/h2-5,8,10,14H,6-7H2,1H3/t8-,10+/m0/s1
InChIKeyBJKXZDQOCJJHBR-WCBMZHEXSA-N
MW284.26 g/mol
LogP2.52
Rot. Bonds4

About trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate

trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate (PubChem CID 94671957) has the molecular formula C14H14F2O4 and a molecular weight of 284.26 g/mol. Its IUPAC name is trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate
PubChem CID94671957
Molecular FormulaC14H14F2O4
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Nametrans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)[C@@H](c2ccccc2OC(F)F)C1
InChIInChI=1S/C14H14F2O4/c1-19-13(18)8-6-10(11(17)7-8)9-4-2-3-5-12(9)20-14(15)16/h2-5,8,10,14H,6-7H2,1H3/t8-,10+/m0/s1
InChIKeyBJKXZDQOCJJHBR-WCBMZHEXSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate
CID 50882878
methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112730646
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
N-[(1R,2S)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-2-fluoroprop-2-enamide
CID 166419773
(4S)-5-benzoyl-4-[2-(difluoromethoxy)phenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7714979
methyl 1-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55327517
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
methyl 3-(2-chlorophenoxy)cyclobutane-1-carboxylate
CID 134430249
4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649685
1-[2-[2-(difluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 43150374
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 55656137
2-[2-(difluoromethoxy)phenyl]-3-ethylimidazolidin-4-one
CID 115282046

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate (CID 94671957) is trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate is COC(=O)[C@@H]1CC(=O)[C@@H](c2ccccc2OC(F)F)C1.
What is the InChIKey of trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate?
The InChIKey is BJKXZDQOCJJHBR-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H14F2O4/c1-19-13(18)8-6-10(11(17)7-8)9-4-2-3-5-12(9)20-14(15)16/h2-5,8,10,14H,6-7H2,1H3/t8-,10+/m0/s1.
What are the key properties of trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate?
trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3R)-3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 94671957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).