tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate

C12H22N2O2 — CID 86332351

IUPACtert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2NCCC[C@@H]21
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-6-9-10(14)5-4-7-13-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyXEDSJRNOTLOESP-UWVGGRQHSA-N
MW226.32 g/mol
LogP1.75
Rot. Bonds

About tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 86332351) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID86332351
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2NCCC[C@@H]21
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-6-9-10(14)5-4-7-13-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyXEDSJRNOTLOESP-UWVGGRQHSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345
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CID 82667287
tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 97110879
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 97290175
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
CID 134819080
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl 8-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carboxylate
CID 83851349
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate
CID 102236237
1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone
CID 73440686

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate (CID 86332351) is tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2NCCC[C@@H]21.
What is the InChIKey of tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is XEDSJRNOTLOESP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-6-9-10(14)5-4-7-13-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 86332351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).