tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate

C13H18N2O2 — CID 22591361

IUPACtert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8,14H2,1-3H3
InChIKeyWJFWIRWHYIDBAQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.52
Rot. Bonds

About tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate (PubChem CID 22591361) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate
PubChem CID22591361
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nametert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8,14H2,1-3H3
InChIKeyWJFWIRWHYIDBAQ-UHFFFAOYSA-N
XLogP2.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 22061016
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CID 20754722
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CID 394091
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CID 2756041
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CID 3663954
CID 3663954
CID 21988160
CID 21988160
CID 2968840
CID 2968840
CID 57509941
CID 57509941
CID 57510517
CID 57510517
CID 57510550
CID 57510550
CID 10775412
CID 10775412
CID 16450129
CID 16450129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate (CID 22591361) is tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(N)cc2C1.
What is the InChIKey of tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WJFWIRWHYIDBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8,14H2,1-3H3.
What are the key properties of tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 22591361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).