tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C12H19FN2O3 — CID 165340882

IUPACtert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNC(=O)C(F)C2C1
InChIInChI=1S/C12H19FN2O3/c1-12(2,3)18-11(17)15-5-7-4-14-10(16)9(13)8(7)6-15/h7-9H,4-6H2,1-3H3,(H,14,16)
InChIKeyGAEBIRDUSAWBRE-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.94
Rot. Bonds

About tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 165340882) has the molecular formula C12H19FN2O3 and a molecular weight of 258.29 g/mol. Its IUPAC name is tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID165340882
Molecular FormulaC12H19FN2O3
Molecular Weight258.29 g/mol
Exact Mass258.14
IUPAC Nametert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNC(=O)C(F)C2C1
InChIInChI=1S/C12H19FN2O3/c1-12(2,3)18-11(17)15-5-7-4-14-10(16)9(13)8(7)6-15/h7-9H,4-6H2,1-3H3,(H,14,16)
InChIKeyGAEBIRDUSAWBRE-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 167431590
tert-butyl 6-oxo-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-c]azepine-2-carboxylate
CID 58266862
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-[(3R)-2-oxopyrrolidin-3-yl]azetidine-1-carboxylate
CID 124518782
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (3R)-3-[(3R)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 125041566
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 165340882) is tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC2CNC(=O)C(F)C2C1.
What is the InChIKey of tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is GAEBIRDUSAWBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3/c1-12(2,3)18-11(17)15-5-7-4-14-10(16)9(13)8(7)6-15/h7-9H,4-6H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 258.29 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 165340882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).