tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate

C13H17NO3 — CID 135396047

IUPACtert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)10-9-6-4-5-8(9)7-14-11(10)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyOKAMNOLFLYTNQE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.82
Rot. Bonds1

About tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate

tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate (PubChem CID 135396047) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
PubChem CID135396047
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)10-9-6-4-5-8(9)7-14-11(10)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyOKAMNOLFLYTNQE-UHFFFAOYSA-N
XLogP1.82
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate (CID 135396047) is tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate is CC(C)(C)OC(=O)c1c2c(c[nH]c1=O)CCC2.
What is the InChIKey of tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The InChIKey is OKAMNOLFLYTNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)10-9-6-4-5-8(9)7-14-11(10)15/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 135396047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).