tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate

C20H23NO3 — CID 172876025

IUPACtert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccc(-c3ccccc3CO)c2C1
InChIInChI=1S/C20H23NO3/c1-20(2,3)24-19(23)21-11-14-8-6-10-17(18(14)12-21)16-9-5-4-7-15(16)13-22/h4-10,22H,11-13H2,1-3H3
InChIKeyQRBHKEYNHIQWLR-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 172876025) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID172876025
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nametert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccc(-c3ccccc3CO)c2C1
InChIInChI=1S/C20H23NO3/c1-20(2,3)24-19(23)21-11-14-8-6-10-17(18(14)12-21)16-9-5-4-7-15(16)13-22/h4-10,22H,11-13H2,1-3H3
InChIKeyQRBHKEYNHIQWLR-UHFFFAOYSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 171854726
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 19828516
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid
CID 157083294
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 168587317
tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 174916758
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
CID 90295644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate (CID 172876025) is tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cccc(-c3ccccc3CO)c2C1.
What is the InChIKey of tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QRBHKEYNHIQWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)24-19(23)21-11-14-8-6-10-17(18(14)12-21)16-9-5-4-7-15(16)13-22/h4-10,22H,11-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 172876025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).