tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C14H26N2O2 — CID 154779865

IUPACtert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C[C@]2(C)CNC[C@H]12
InChIInChI=1S/C14H26N2O2/c1-10-7-16(12(17)18-13(2,3)4)9-14(5)8-15-6-11(10)14/h10-11,15H,6-9H2,1-5H3/t10?,11-,14+/m1/s1
InChIKeyBOXTURISEKWPIK-DRKXBUQZSA-N
MW254.37 g/mol
LogP2.10
Rot. Bonds

About tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 154779865) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID154779865
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C[C@]2(C)CNC[C@H]12
InChIInChI=1S/C14H26N2O2/c1-10-7-16(12(17)18-13(2,3)4)9-14(5)8-15-6-11(10)14/h10-11,15H,6-9H2,1-5H3/t10?,11-,14+/m1/s1
InChIKeyBOXTURISEKWPIK-DRKXBUQZSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 138106317
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3a-methyl-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 78035523
tert-butyl (3aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134715872
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate
CID 115052344
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate
CID 155258945
tert-butyl 5-(hydroxymethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 155215367
tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
tert-butyl 5,5-dimethyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate
CID 122411571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 154779865) is tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is CC1CN(C(=O)OC(C)(C)C)C[C@]2(C)CNC[C@H]12.
What is the InChIKey of tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is BOXTURISEKWPIK-DRKXBUQZSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10-7-16(12(17)18-13(2,3)4)9-14(5)8-15-6-11(10)14/h10-11,15H,6-9H2,1-5H3/t10?,11-,14+/m1/s1.
What are the key properties of tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 154779865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).