tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate

C13H24N2O2 — CID 82387774

IUPACtert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCCCN[C@@H]2C1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-10-6-4-5-7-14-11(10)9-15/h10-11,14H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyWYEBXDSYIBSWAO-GHMZBOCLSA-N
MW240.35 g/mol
LogP2.00
Rot. Bonds

About tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate

tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate (PubChem CID 82387774) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
PubChem CID82387774
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCCCN[C@@H]2C1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-10-6-4-5-7-14-11(10)9-15/h10-11,14H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyWYEBXDSYIBSWAO-GHMZBOCLSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
CID 97183918
tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane
CID 167551489
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703
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 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 163286603
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate?
The IUPAC name of tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate (CID 82387774) is tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate?
The canonical SMILES for tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCCCN[C@@H]2C1.
What is the InChIKey of tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate?
The InChIKey is WYEBXDSYIBSWAO-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-10-6-4-5-7-14-11(10)9-15/h10-11,14H,4-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate?
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate is sourced from PubChem (CID 82387774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).