tert-butyl 5-aminoisoindole-2-carboxylate

C13H16N2O2 — CID 67016542

IUPACtert-butyl 5-aminoisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(N)cc2c1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-8H,14H2,1-3H3
InChIKeyWRUPCDJFEYTJTG-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.01
Rot. Bonds

About tert-butyl 5-aminoisoindole-2-carboxylate

tert-butyl 5-aminoisoindole-2-carboxylate (PubChem CID 67016542) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl 5-aminoisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-aminoisoindole-2-carboxylate
PubChem CID67016542
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametert-butyl 5-aminoisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(N)cc2c1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-8H,14H2,1-3H3
InChIKeyWRUPCDJFEYTJTG-UHFFFAOYSA-N
XLogP3.01
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 7213332
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CID 11333711
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CID 11593831
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CID 16125958
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CID 16227686
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CID 18375637
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CID 46904863
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-aminoisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-aminoisoindole-2-carboxylate (CID 67016542) is tert-butyl 5-aminoisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-aminoisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-aminoisoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(N)cc2c1.
What is the InChIKey of tert-butyl 5-aminoisoindole-2-carboxylate?
The InChIKey is WRUPCDJFEYTJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-8H,14H2,1-3H3.
What are the key properties of tert-butyl 5-aminoisoindole-2-carboxylate?
tert-butyl 5-aminoisoindole-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-aminoisoindole-2-carboxylate is sourced from PubChem (CID 67016542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).