(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid

C12H15NO2 — CID 96722457

IUPAC(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC1(C)CN[C@@H](C(=O)O)c2ccccc21
InChIInChI=1S/C12H15NO2/c1-12(2)7-13-10(11(14)15)8-5-3-4-6-9(8)12/h3-6,10,13H,7H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyQWYGXOZYSWNZOV-SNVBAGLBSA-N
MW205.26 g/mol
LogP1.69
Rot. Bonds1

About (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid

(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 96722457) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID96722457
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC1(C)CN[C@@H](C(=O)O)c2ccccc21
InChIInChI=1S/C12H15NO2/c1-12(2)7-13-10(11(14)15)8-5-3-4-6-9(8)12/h3-6,10,13H,7H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyQWYGXOZYSWNZOV-SNVBAGLBSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
CID 82579811
(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 96722266
1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalene-2-carboxylic acid
CID 66351408
1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
CID 82026848
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid
CID 65171062
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123219
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
CID 162341916
4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122007144
1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid
CID 172790476
2-(3,3-dimethyl-1,2-dihydroinden-1-yl)-N-methylacetamide
CID 82079114

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid (CID 96722457) is (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid is CC1(C)CN[C@@H](C(=O)O)c2ccccc21.
What is the InChIKey of (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is QWYGXOZYSWNZOV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2)7-13-10(11(14)15)8-5-3-4-6-9(8)12/h3-6,10,13H,7H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid?
(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 96722457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).