4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid

C15H17NO3 — CID 117401771

IUPAC4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)C(=O)N(C1CC1)C2
InChIInChI=1S/C15H17NO3/c17-14(18)3-1-2-10-4-5-11-9-16(12-6-7-12)15(19)13(11)8-10/h4-5,8,12H,1-3,6-7,9H2,(H,17,18)
InChIKeyCKKXZZDITMYOHO-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.21
Rot. Bonds5

About 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid

4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid (PubChem CID 117401771) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
PubChem CID117401771
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)C(=O)N(C1CC1)C2
InChIInChI=1S/C15H17NO3/c17-14(18)3-1-2-10-4-5-11-9-16(12-6-7-12)15(19)13(11)8-10/h4-5,8,12H,1-3,6-7,9H2,(H,17,18)
InChIKeyCKKXZZDITMYOHO-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436
4-amino-4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117438435
2-cyclopropyl-6-(piperidin-4-ylmethyl)-3H-isoindol-1-one
CID 117429366
3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid
CID 117404902
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid
CID 10020865
2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde
CID 83819356
4-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)butanoic acid
CID 117404661
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117478835
4-(6H-benzo[c]chromen-9-yl)butanoic acid
CID 139771669
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117457565
6-hydroxy-2-piperidin-4-yl-3H-isoindol-1-one
CID 129014061

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid?
The IUPAC name of 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid (CID 117401771) is 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid.
What is the SMILES notation for 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid?
The canonical SMILES for 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid is O=C(O)CCCc1ccc2c(c1)C(=O)N(C1CC1)C2.
What is the InChIKey of 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid?
The InChIKey is CKKXZZDITMYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14(18)3-1-2-10-4-5-11-9-16(12-6-7-12)15(19)13(11)8-10/h4-5,8,12H,1-3,6-7,9H2,(H,17,18).
What are the key properties of 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid?
4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid has a molecular weight of 259.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid is sourced from PubChem (CID 117401771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).