tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate

C15H21NO3 — CID 68893484

IUPACtert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CCO)cc2C1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12-5-4-11(6-7-17)8-13(12)10-16/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyPEPLITHZYWLJKN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 68893484) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID68893484
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CCO)cc2C1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12-5-4-11(6-7-17)8-13(12)10-16/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyPEPLITHZYWLJKN-UHFFFAOYSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate (CID 68893484) is tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(CCO)cc2C1.
What is the InChIKey of tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PEPLITHZYWLJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12-5-4-11(6-7-17)8-13(12)10-16/h4-5,8,17H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-hydroxyethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 68893484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).