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

C14H26N2O2 — CID 82380907

IUPACtert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC(CN)C2C1
InChIInChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h10-12H,4-9,15H2,1-3H3
InChIKeyATFHYPICLWVHFR-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.23
Rot. Bonds1

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

tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 82380907) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID82380907
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC(CN)C2C1
InChIInChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h10-12H,4-9,15H2,1-3H3
InChIKeyATFHYPICLWVHFR-UHFFFAOYSA-N
XLogP2.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(aminomethyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 83919928
tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate
CID 84812489
tert-butyl 4-(aminomethyl)-3-cyclopropylpiperidine-1-carboxylate
CID 84804780
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
CID 171703235
tert-butyl 4-(2-aminoethyl)-3-cyclopentylpiperidine-1-carboxylate
CID 84815717
tert-butyl 3-[(1S,2R)-2-aminocyclopropyl]piperidine-1-carboxylate
CID 165489343
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 97110869
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162023448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 82380907) is tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCCC(CN)C2C1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is ATFHYPICLWVHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h10-12H,4-9,15H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 82380907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).