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

C12H15NO2 — CID 7446755

IUPAC(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyTXYDLJGQBRAFBU-LLVKDONJSA-N
MW205.26 g/mol
LogP1.52
Rot. Bonds2

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

(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 7446755) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID7446755
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyTXYDLJGQBRAFBU-LLVKDONJSA-N
XLogP1.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
2-(2,3-dichloroprop-2-enyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 79173783

Frequently Asked Questions

What is the IUPAC name of (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 7446755) is (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCN1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is TXYDLJGQBRAFBU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 7446755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).