tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate

C13H17NO3 — CID 10879087

IUPACtert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(c1)CC(O)C=C2
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h4-5,7-8,11,15H,6H2,1-3H3
InChIKeyXTYZCQJWFRKEJV-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.20
Rot. Bonds

About tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate

tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate (PubChem CID 10879087) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate
PubChem CID10879087
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(c1)CC(O)C=C2
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h4-5,7-8,11,15H,6H2,1-3H3
InChIKeyXTYZCQJWFRKEJV-UHFFFAOYSA-N
XLogP2.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate (CID 10879087) is tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(c1)CC(O)C=C2.
What is the InChIKey of tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate?
The InChIKey is XTYZCQJWFRKEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h4-5,7-8,11,15H,6H2,1-3H3.
What are the key properties of tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate?
tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 10879087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).