2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid

C12H13NO4 — CID 82163503

IUPAC2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)CCN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C12H13NO4/c14-11(15)3-4-13-6-9-2-1-8(12(16)17)5-10(9)7-13/h1-2,5H,3-4,6-7H2,(H,14,15)(H,16,17)
InChIKeyMYFSWDSJXDWMFL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.18
Rot. Bonds4

About 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 82163503) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID82163503
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)CCN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C12H13NO4/c14-11(15)3-4-13-6-9-2-1-8(12(16)17)5-10(9)7-13/h1-2,5H,3-4,6-7H2,(H,14,15)(H,16,17)
InChIKeyMYFSWDSJXDWMFL-UHFFFAOYSA-N
XLogP1.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163455
2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163493
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82581927
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid
CID 82164089
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044
2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 82164001
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163978
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482
2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999972

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 82163503) is 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)CCN1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is MYFSWDSJXDWMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(15)3-4-13-6-9-2-1-8(12(16)17)5-10(9)7-13/h1-2,5H,3-4,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 82163503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).