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

C13H24N2O2 — CID 130746814

IUPACtert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCN1CCC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-10-5-6-14(4)7-11(10)9-15/h10-11H,5-9H2,1-4H3
InChIKeyPQZXOFPFBDOHPR-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.80
Rot. Bonds

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

tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 130746814) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID130746814
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCN1CCC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-10-5-6-14(4)7-11(10)9-15/h10-11H,5-9H2,1-4H3
InChIKeyPQZXOFPFBDOHPR-UHFFFAOYSA-N
XLogP1.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 170900953
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 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 122432483
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
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tert-butyl 1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrole-2-carboxylate
CID 155725053
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
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ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 130746814) is tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CN1CCC2CN(C(=O)OC(C)(C)C)CC2C1.
What is the InChIKey of tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is PQZXOFPFBDOHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-10-5-6-14(4)7-11(10)9-15/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 130746814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).