4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid

C12H15NO2 — CID 91350020

IUPAC4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid
SMILESO=C(O)CCCC1NCc2ccccc21
InChIInChI=1S/C12H15NO2/c14-12(15)7-3-6-11-10-5-2-1-4-9(10)8-13-11/h1-2,4-5,11,13H,3,6-8H2,(H,14,15)
InChIKeyWVXPTHZHWXOLNK-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.09
Rot. Bonds4

About 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid

4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid (PubChem CID 91350020) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid
PubChem CID91350020
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid
SMILESO=C(O)CCCC1NCc2ccccc21
InChIInChI=1S/C12H15NO2/c14-12(15)7-3-6-11-10-5-2-1-4-9(10)8-13-11/h1-2,4-5,11,13H,3,6-8H2,(H,14,15)
InChIKeyWVXPTHZHWXOLNK-UHFFFAOYSA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid (CID 91350020) is 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid is O=C(O)CCCC1NCc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid?
The InChIKey is WVXPTHZHWXOLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(15)7-3-6-11-10-5-2-1-4-9(10)8-13-11/h1-2,4-5,11,13H,3,6-8H2,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid?
4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-isoindol-1-yl)butanoic acid is sourced from PubChem (CID 91350020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).