(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid

C11H13NO2 — CID 130904182

IUPAC(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
SMILESC[C@H]1Cc2cccc(C(=O)O)c2CN1
InChIInChI=1S/C11H13NO2/c1-7-5-8-3-2-4-9(11(13)14)10(8)6-12-7/h2-4,7,12H,5-6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeySIMCWOBXDYYSSB-ZETCQYMHSA-N
MW191.23 g/mol
LogP1.42
Rot. Bonds1

About (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid

(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid (PubChem CID 130904182) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
PubChem CID130904182
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
SMILESC[C@H]1Cc2cccc(C(=O)O)c2CN1
InChIInChI=1S/C11H13NO2/c1-7-5-8-3-2-4-9(11(13)14)10(8)6-12-7/h2-4,7,12H,5-6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeySIMCWOBXDYYSSB-ZETCQYMHSA-N
XLogP1.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 130041063
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 131036761
methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 130041121
9,10-dihydroanthracene-1,5-dicarboxylic acid
CID 69239993
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
3-methyl-8-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 130041054
(3S)-3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 130650466
3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 130040150
3-methyl-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 115063736
9,10-dihydroanthracene-1-carboxylic acid
CID 22643690
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 175750375
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 121229284

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid (CID 130904182) is (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid is C[C@H]1Cc2cccc(C(=O)O)c2CN1.
What is the InChIKey of (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid?
The InChIKey is SIMCWOBXDYYSSB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-5-8-3-2-4-9(11(13)14)10(8)6-12-7/h2-4,7,12H,5-6H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid?
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid is sourced from PubChem (CID 130904182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).