2-(1,3-dihydroisoindol-2-yl)butanoic acid

C12H15NO2 — CID 60727432

IUPAC2-(1,3-dihydroisoindol-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1Cc2ccccc2C1
InChIInChI=1S/C12H15NO2/c1-2-11(12(14)15)13-7-9-5-3-4-6-10(9)8-13/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyWQVWDYRBGZWMKW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.87
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-yl)butanoic acid

2-(1,3-dihydroisoindol-2-yl)butanoic acid (PubChem CID 60727432) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)butanoic acid
PubChem CID60727432
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(1,3-dihydroisoindol-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1Cc2ccccc2C1
InChIInChI=1S/C12H15NO2/c1-2-11(12(14)15)13-7-9-5-3-4-6-10(9)8-13/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyWQVWDYRBGZWMKW-UHFFFAOYSA-N
XLogP1.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-dihydroisoindol-2-yl)pentanedioic acid
CID 4887676
1-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 145041620
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
2-(3,5-dioxopiperazin-1-yl)butanoic acid
CID 66085713
2-(1,3-dihydroisoindol-2-yl)butan-1-ol
CID 53397875
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
(2S)-2-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]butanoic acid
CID 124623164
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 82256537
1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one
CID 151838112
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid
CID 82364097

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)butanoic acid?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)butanoic acid (CID 60727432) is 2-(1,3-dihydroisoindol-2-yl)butanoic acid.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)butanoic acid?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)butanoic acid is CCC(C(=O)O)N1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)butanoic acid?
The InChIKey is WQVWDYRBGZWMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-11(12(14)15)13-7-9-5-3-4-6-10(9)8-13/h3-6,11H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)butanoic acid?
2-(1,3-dihydroisoindol-2-yl)butanoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)butanoic acid is sourced from PubChem (CID 60727432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).