6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C12H13NO5 — CID 13406815

IUPAC6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)COc1ccc2c(c1)CC(C(=O)O)NC2
InChIInChI=1S/C12H13NO5/c14-11(15)6-18-9-2-1-7-5-13-10(12(16)17)4-8(7)3-9/h1-3,10,13H,4-6H2,(H,14,15)(H,16,17)
InChIKeyLNLOXQHSMNFKHI-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.25
Rot. Bonds4

About 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 13406815) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID13406815
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)COc1ccc2c(c1)CC(C(=O)O)NC2
InChIInChI=1S/C12H13NO5/c14-11(15)6-18-9-2-1-7-5-13-10(12(16)17)4-8(7)3-9/h1-3,10,13H,4-6H2,(H,14,15)(H,16,17)
InChIKeyLNLOXQHSMNFKHI-UHFFFAOYSA-N
XLogP0.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 70073886
(3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 86316644
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
2-[[7-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride
CID 19888707
7-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 23501836
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
(3R)-7-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 18392778
2-[[(3S)-3-(piperidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide
CID 142261960
(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride
CID 118657995
6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117076311
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086

Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 13406815) is 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)COc1ccc2c(c1)CC(C(=O)O)NC2.
What is the InChIKey of 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is LNLOXQHSMNFKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(15)6-18-9-2-1-7-5-13-10(12(16)17)4-8(7)3-9/h1-3,10,13H,4-6H2,(H,14,15)(H,16,17).
What are the key properties of 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 13406815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).