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

C13H17NO2 — CID 51440812

IUPAC(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C13H17NO2/c1-9(2)14-8-11-6-4-3-5-10(11)7-12(14)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyROOPTUYPANEYON-GFCCVEGCSA-N
MW219.28 g/mol
LogP1.91
Rot. Bonds2

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

(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 51440812) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID51440812
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C13H17NO2/c1-9(2)14-8-11-6-4-3-5-10(11)7-12(14)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyROOPTUYPANEYON-GFCCVEGCSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 55126274
2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061972
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061393
2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061827
2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061974
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
2-(1-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65062071
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895874
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227

Frequently Asked Questions

What is the IUPAC name of (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 51440812) is (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ROOPTUYPANEYON-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)14-8-11-6-4-3-5-10(11)7-12(14)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 51440812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).