2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate

C15H21NO5 — CID 134849443

IUPAC2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate
SMILESCOC(=O)C12CC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)16-6-5-10-7-11(17)8-15(10,9-16)12(18)20-4/h7H,5-6,8-9H2,1-4H3
InChIKeyJNEQROZGWSBKOS-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.69
Rot. Bonds1

About 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate

2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate (PubChem CID 134849443) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate
PubChem CID134849443
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate
SMILESCOC(=O)C12CC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)16-6-5-10-7-11(17)8-15(10,9-16)12(18)20-4/h7H,5-6,8-9H2,1-4H3
InChIKeyJNEQROZGWSBKOS-UHFFFAOYSA-N
XLogP1.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate with MolForge

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Related Compounds

ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 142505312
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CID 175821609
1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
CID 92982971
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
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tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate
CID 86607892
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
tert-butyl 3,3-dimethyl-4-methylidenepiperidine-1-carboxylate
CID 10632966
methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate
CID 71202354
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate (CID 134849443) is 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate is COC(=O)C12CC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate?
The InChIKey is JNEQROZGWSBKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(19)16-6-5-10-7-11(17)8-15(10,9-16)12(18)20-4/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate?
2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate has a molecular weight of 295.33 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate is sourced from PubChem (CID 134849443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).