diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C20H30N2O4 — CID 102296543

IUPACdiethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c/c(=N\C(C)C)n(C(C)C)cc2C1
InChIInChI=1S/C20H30N2O4/c1-7-25-18(23)20(19(24)26-8-2)10-15-9-17(21-13(3)4)22(14(5)6)12-16(15)11-20/h9,12-14H,7-8,10-11H2,1-6H3/b21-17+
InChIKeySHRYYOUUDRVIBM-HEHNFIMWSA-N
MW362.47 g/mol
LogP2.59
Rot. Bonds6

About diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 102296543) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID102296543
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namediethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c/c(=N\C(C)C)n(C(C)C)cc2C1
InChIInChI=1S/C20H30N2O4/c1-7-25-18(23)20(19(24)26-8-2)10-15-9-17(21-13(3)4)22(14(5)6)12-16(15)11-20/h9,12-14H,7-8,10-11H2,1-6H3/b21-17+
InChIKeySHRYYOUUDRVIBM-HEHNFIMWSA-N
XLogP2.59
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 102296543) is diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c/c(=N\C(C)C)n(C(C)C)cc2C1.
What is the InChIKey of diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is SHRYYOUUDRVIBM-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-7-25-18(23)20(19(24)26-8-2)10-15-9-17(21-13(3)4)22(14(5)6)12-16(15)11-20/h9,12-14H,7-8,10-11H2,1-6H3/b21-17+.
What are the key properties of diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 362.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propan-2-yl-3-propan-2-ylimino-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 102296543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).