tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate

C13H19NO3 — CID 82663812

IUPACtert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=CC(=O)CC2C1
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-5-4-9-6-11(15)7-10(9)8-14/h6,10H,4-5,7-8H2,1-3H3
InChIKeyUHFVOZYUWJYYKQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.14
Rot. Bonds

About tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate

tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate (PubChem CID 82663812) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate
PubChem CID82663812
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=CC(=O)CC2C1
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-5-4-9-6-11(15)7-10(9)8-14/h6,10H,4-5,7-8H2,1-3H3
InChIKeyUHFVOZYUWJYYKQ-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 58075241
Tert-butyl 4-(but-2-enoyl)piperidine-1-carboxylate
CID 137699029
Tert-butyl 3-oxo-7-azaspiro[4.5]dec-1-ene-7-carboxylate
CID 138039834
Tert-butyl 4-[5-(trifluoromethyl)cyclohexa-1,4-diene-1-carbonyl]piperidine-1-carboxylate
CID 123618843
Tert-butyl 4-(4-fluoro-5-oxocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
CID 159641346
Tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate
CID 176653741
t-Butyl 3-[(e,z)-3,6-dimethylhept-2-enyl]-4-oxopiperidine-1-carboxylate
CID 129749427
Tert-butyl 4-(3-methylbut-2-enoyl)piperidine-1-carboxylate
CID 138962997
(s)-t-Butyl 3-(((r)-4-methyl-6-oxocyclohex-1-en-1-yl)methyl)-5-oxopiperidine-1-carboxylate
CID 153639134
tert-butyl N-[[(1S)-2-methyl-4-oxocyclohex-2-en-1-yl]methyl]-N-prop-2-ynylcarbamate
CID 155930584
tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate
CID 95735256
tert-butyl (8aS)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate
CID 58333364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate (CID 82663812) is tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCC2=CC(=O)CC2C1.
What is the InChIKey of tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The InChIKey is UHFVOZYUWJYYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-5-4-9-6-11(15)7-10(9)8-14/h6,10H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridine-2-carboxylate is sourced from PubChem (CID 82663812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).