(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid

C13H17NO2 — CID 93107764

IUPAC(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
SMILESC[C@H](CN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-10(13(15)16)8-14-7-6-11-4-2-3-5-12(11)9-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyFBFXKPZBHPXTBD-SNVBAGLBSA-N
MW219.28 g/mol
LogP1.77
Rot. Bonds3

About (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid

(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid (PubChem CID 93107764) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
PubChem CID93107764
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
SMILESC[C@H](CN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-10(13(15)16)8-14-7-6-11-4-2-3-5-12(11)9-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyFBFXKPZBHPXTBD-SNVBAGLBSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63153254
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087
2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
CID 82214226
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
CID 77076186
7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
CID 22662959
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid?
The IUPAC name of (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid (CID 93107764) is (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid is C[C@H](CN1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid?
The InChIKey is FBFXKPZBHPXTBD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(13(15)16)8-14-7-6-11-4-2-3-5-12(11)9-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid?
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 93107764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).