sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C10H10NNaO2 — CID 122531352

IUPACsodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESO=C([O-])[C@@H]1NCCc2ccccc21.[Na+]
InChIInChI=1S/C10H11NO2.Na/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);/q;+1/p-1/t9-;/m1./s1
InChIKeyZSNQOWHXOYPPRA-SBSPUUFOSA-M
MW199.19 g/mol
LogP-3.37
Rot. Bonds1

About sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 122531352) has the molecular formula C10H10NNaO2 and a molecular weight of 199.19 g/mol. Its IUPAC name is sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namesodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID122531352
Molecular FormulaC10H10NNaO2
Molecular Weight199.19 g/mol
Exact Mass199.06
IUPAC Namesodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESO=C([O-])[C@@H]1NCCc2ccccc21.[Na+]
InChIInChI=1S/C10H11NO2.Na/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);/q;+1/p-1/t9-;/m1./s1
InChIKeyZSNQOWHXOYPPRA-SBSPUUFOSA-M
XLogP-3.37
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 5-3.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
1-phenyl-1,2,3,4-tetrahydroisoquinoline carbamate
CID 22358994
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
1-prop-1-en-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 79177948
(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116561967
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107852864
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 65106578
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562030
(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 141338899

Frequently Asked Questions

What is the IUPAC name of sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 122531352) is sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is O=C([O-])[C@@H]1NCCc2ccccc21.[Na+].
What is the InChIKey of sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is ZSNQOWHXOYPPRA-SBSPUUFOSA-M. The full InChI is InChI=1S/C10H11NO2.Na/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);/q;+1/p-1/t9-;/m1./s1.
What are the key properties of sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 199.19 g/mol, XLogP of -3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 122531352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).