tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate

C13H15NO3 — CID 134862781

IUPACtert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2ncccc2C1=O
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)9-7-10-8(11(9)15)5-4-6-14-10/h4-6,9H,7H2,1-3H3
InChIKeyMTZKDKBFFKXITC-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate

tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate (PubChem CID 134862781) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
PubChem CID134862781
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nametert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2ncccc2C1=O
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)9-7-10-8(11(9)15)5-4-6-14-10/h4-6,9H,7H2,1-3H3
InChIKeyMTZKDKBFFKXITC-UHFFFAOYSA-N
XLogP1.78
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate
CID 157261675
tert-butyl 4-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 151079312
tert-butyl (2S)-2-methyl-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 122364870
tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 124603961
tert-butyl 7-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 142416957
tert-butyl 6,8-diazatricyclo[7.1.1.02,7]undeca-1(10),2(7),3,5-tetraene-8-carboxylate
CID 164883537
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 129409153
tert-butyl 5-amino-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 71700032
tert-butyl 6-formyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 162342912
tert-butyl N-(5,6,7,8-tetrahydroquinolin-5-yl)carbamate
CID 121334667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate (CID 134862781) is tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate is CC(C)(C)OC(=O)C1Cc2ncccc2C1=O.
What is the InChIKey of tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The InChIKey is MTZKDKBFFKXITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)9-7-10-8(11(9)15)5-4-6-14-10/h4-6,9H,7H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 134862781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).