diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate

C14H17NO4 — CID 21260369

IUPACdiethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccnc2C1
InChIInChI=1S/C14H17NO4/c1-3-18-12(16)14(13(17)19-4-2)8-10-6-5-7-15-11(10)9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyJGJGUHVMQIBMPO-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.29
Rot. Bonds4

About diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate

diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate (PubChem CID 21260369) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate
PubChem CID21260369
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namediethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccnc2C1
InChIInChI=1S/C14H17NO4/c1-3-18-12(16)14(13(17)19-4-2)8-10-6-5-7-15-11(10)9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyJGJGUHVMQIBMPO-UHFFFAOYSA-N
XLogP1.29
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.29
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 diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate?
The IUPAC name of diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate (CID 21260369) is diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate.
What is the SMILES notation for diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate?
The canonical SMILES for diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cccnc2C1.
What is the InChIKey of diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate?
The InChIKey is JGJGUHVMQIBMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-18-12(16)14(13(17)19-4-2)8-10-6-5-7-15-11(10)9-14/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate?
diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,7-dihydrocyclopenta[b]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 21260369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).