tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate

C21H21NO2 — CID 171854726

IUPACtert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
SMILESC#Cc1ccc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C21H21NO2/c1-5-15-9-11-16(12-10-15)18-8-6-7-17-13-22(14-19(17)18)20(23)24-21(2,3)4/h1,6-12H,13-14H2,2-4H3
InChIKeyPPYFNTLRQXRNCO-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.59
Rot. Bonds1

About tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 171854726) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID171854726
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Nametert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
SMILESC#Cc1ccc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C21H21NO2/c1-5-15-9-11-16(12-10-15)18-8-6-7-17-13-22(14-19(17)18)20(23)24-21(2,3)4/h1,6-12H,13-14H2,2-4H3
InChIKeyPPYFNTLRQXRNCO-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 168587317
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 174916758
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
CID 59536692
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
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate (CID 171854726) is tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate is C#Cc1ccc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PPYFNTLRQXRNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-5-15-9-11-16(12-10-15)18-8-6-7-17-13-22(14-19(17)18)20(23)24-21(2,3)4/h1,6-12H,13-14H2,2-4H3.
What are the key properties of tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 171854726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).