tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C22H26ClNO3 — CID 118387294

IUPACtert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C22H26ClNO3/c1-21(2,3)27-20(26)24-13-22(4,5)17-9-7-6-8-15(17)19(24)16-12-14(23)10-11-18(16)25/h6-12,19,25H,13H2,1-5H3
InChIKeyJXLWUHHWEBYJKS-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.66
Rot. Bonds1

About tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 118387294) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID118387294
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Nametert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C22H26ClNO3/c1-21(2,3)27-20(26)24-13-22(4,5)17-9-7-6-8-15(17)19(24)16-12-14(23)10-11-18(16)25/h6-12,19,25H,13H2,1-5H3
InChIKeyJXLWUHHWEBYJKS-UHFFFAOYSA-N
XLogP5.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
CID 162341916
tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332779
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 164777025
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl (2R,3R)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54027843
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 118387294) is tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2ccccc2C1c1cc(Cl)ccc1O.
What is the InChIKey of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is JXLWUHHWEBYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-21(2,3)27-20(26)24-13-22(4,5)17-9-7-6-8-15(17)19(24)16-12-14(23)10-11-18(16)25/h6-12,19,25H,13H2,1-5H3.
What are the key properties of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 118387294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).