(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride

C11H12ClNO4 — CID 118657995

IUPAC(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)CN[C@@H](C(=O)O)C2
InChIInChI=1S/C11H11NO4.ClH/c13-10(14)7-2-1-6-4-9(11(15)16)12-5-8(6)3-7;/h1-3,9,12H,4-5H2,(H,13,14)(H,15,16);1H/t9-;/m1./s1
InChIKeyZDAZHLXKXAUPPG-SBSPUUFOSA-N
MW257.67 g/mol
LogP0.91
Rot. Bonds2

About (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride

(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride (PubChem CID 118657995) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride
PubChem CID118657995
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)CN[C@@H](C(=O)O)C2
InChIInChI=1S/C11H11NO4.ClH/c13-10(14)7-2-1-6-4-9(11(15)16)12-5-8(6)3-7;/h1-3,9,12H,4-5H2,(H,13,14)(H,15,16);1H/t9-;/m1./s1
InChIKeyZDAZHLXKXAUPPG-SBSPUUFOSA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride?
The IUPAC name of (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride (CID 118657995) is (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)CN[C@@H](C(=O)O)C2.
What is the InChIKey of (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride?
The InChIKey is ZDAZHLXKXAUPPG-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H11NO4.ClH/c13-10(14)7-2-1-6-4-9(11(15)16)12-5-8(6)3-7;/h1-3,9,12H,4-5H2,(H,13,14)(H,15,16);1H/t9-;/m1./s1.
What are the key properties of (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride?
(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride has a molecular weight of 257.67 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 118657995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).