ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate

C10H13FO4 — CID 125453141

IUPACethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@H]1CCC[C@@H](F)C1=O
InChIInChI=1S/C10H13FO4/c1-2-15-10(14)9(13)6-4-3-5-7(11)8(6)12/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyLQGRBOSKDDYCAT-NKWVEPMBSA-N
MW216.21 g/mol
LogP0.83
Rot. Bonds3

About ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate

ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate (PubChem CID 125453141) has the molecular formula C10H13FO4 and a molecular weight of 216.21 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate
PubChem CID125453141
Molecular FormulaC10H13FO4
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Nameethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@H]1CCC[C@@H](F)C1=O
InChIInChI=1S/C10H13FO4/c1-2-15-10(14)9(13)6-4-3-5-7(11)8(6)12/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyLQGRBOSKDDYCAT-NKWVEPMBSA-N
XLogP0.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate (CID 125453141) is ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate is CCOC(=O)C(=O)[C@H]1CCC[C@@H](F)C1=O.
What is the InChIKey of ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate?
The InChIKey is LQGRBOSKDDYCAT-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H13FO4/c1-2-15-10(14)9(13)6-4-3-5-7(11)8(6)12/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate?
ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate has a molecular weight of 216.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate is sourced from PubChem (CID 125453141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).