cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate

C13H13FO3 — CID 12033610

IUPACcis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H13FO3/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5,10,12H,6-7H2,1H3/t10-,12+/m1/s1
InChIKeyPRCNOVNDQLDNEZ-PWSUYJOCSA-N
MW236.24 g/mol
LogP2.06
Rot. Bonds2

About cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate

cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate (PubChem CID 12033610) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate
PubChem CID12033610
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Namecis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H13FO3/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5,10,12H,6-7H2,1H3/t10-,12+/m1/s1
InChIKeyPRCNOVNDQLDNEZ-PWSUYJOCSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate (CID 12033610) is cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC(=O)[C@H]1c1ccc(F)cc1.
What is the InChIKey of cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate?
The InChIKey is PRCNOVNDQLDNEZ-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H13FO3/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5,10,12H,6-7H2,1H3/t10-,12+/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate?
cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate has a molecular weight of 236.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-(4-fluorophenyl)-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 12033610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).