dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C13H14FNO4 — CID 101384666

IUPACdimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cnc(CF)cc2C1
InChIInChI=1S/C13H14FNO4/c1-18-11(16)13(12(17)19-2)4-8-3-10(6-14)15-7-9(8)5-13/h3,7H,4-6H2,1-2H3
InChIKeyQNFGUGVLCXABBS-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.98
Rot. Bonds3

About dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 101384666) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID101384666
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namedimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cnc(CF)cc2C1
InChIInChI=1S/C13H14FNO4/c1-18-11(16)13(12(17)19-2)4-8-3-10(6-14)15-7-9(8)5-13/h3,7H,4-6H2,1-2H3
InChIKeyQNFGUGVLCXABBS-UHFFFAOYSA-N
XLogP0.98
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 101384666) is dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cnc(CF)cc2C1.
What is the InChIKey of dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is QNFGUGVLCXABBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-18-11(16)13(12(17)19-2)4-8-3-10(6-14)15-7-9(8)5-13/h3,7H,4-6H2,1-2H3.
What are the key properties of dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 267.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(fluoromethyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 101384666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).