tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C13H23NO2 — CID 73171544

IUPACtert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCC2C1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14-8-10-6-4-5-7-11(10)9-14/h10-11H,4-9H2,1-3H3
InChIKeyFMJILALKTYWOFJ-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.04
Rot. Bonds

About tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 73171544) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID73171544
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCC2C1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14-8-10-6-4-5-7-11(10)9-14/h10-11H,4-9H2,1-3H3
InChIKeyFMJILALKTYWOFJ-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
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 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 82387774
tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 59665711
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 73171544) is tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCCCC2C1.
What is the InChIKey of tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is FMJILALKTYWOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14-8-10-6-4-5-7-11(10)9-14/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 73171544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).