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

C14H24N2O2 — CID 19364978

IUPACtert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CCC(CN)C2C1
InChIInChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h4,6,10-12H,5,7-9,15H2,1-3H3
InChIKeyUTWMNRJIHYOEMP-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.00
Rot. Bonds1

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

tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (PubChem CID 19364978) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
PubChem CID19364978
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CCC(CN)C2C1
InChIInChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h4,6,10-12H,5,7-9,15H2,1-3H3
InChIKeyUTWMNRJIHYOEMP-UHFFFAOYSA-N
XLogP2.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (CID 19364978) is tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2C=CCC(CN)C2C1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is UTWMNRJIHYOEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h4,6,10-12H,5,7-9,15H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 2.00, 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,4,5,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 19364978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).