tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate

C13H22N2O3 — CID 125457407

IUPACtert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCN1C[C@@H]2CN(C(=O)OC(C)(C)C)CC(=O)[C@H]2C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-6-9-5-14(4)7-10(9)11(16)8-15/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyNHZIHDFYBDWPPC-ZJUUUORDSA-N
MW254.33 g/mol
LogP0.98
Rot. Bonds

About tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 125457407) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID125457407
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCN1C[C@@H]2CN(C(=O)OC(C)(C)C)CC(=O)[C@H]2C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-6-9-5-14(4)7-10(9)11(16)8-15/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyNHZIHDFYBDWPPC-ZJUUUORDSA-N
XLogP0.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl 2-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123255292
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-(cyclopropylmethyl)-4-oxopyrrolidine-1-carboxylate
CID 178201142
tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 124675485
tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 155892275
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate (CID 125457407) is tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate is CN1C[C@@H]2CN(C(=O)OC(C)(C)C)CC(=O)[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is NHZIHDFYBDWPPC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-6-9-5-14(4)7-10(9)11(16)8-15/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 125457407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).