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

C13H22N2O3 — CID 124675485

IUPACtert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCN1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CC1=O
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-9-5-11(16)14(4)6-10(9)8-15/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeySKDJSNXOJQYKCN-UWVGGRQHSA-N
MW254.33 g/mol
LogP1.33
Rot. Bonds

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

tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 124675485) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID124675485
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCN1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CC1=O
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-9-5-11(16)14(4)6-10(9)8-15/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeySKDJSNXOJQYKCN-UWVGGRQHSA-N
XLogP1.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxylate
CID 66592416
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
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 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 124675485) is tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate is CN1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CC1=O.
What is the InChIKey of tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is SKDJSNXOJQYKCN-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-9-5-11(16)14(4)6-10(9)8-15/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 124675485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).