4-(5-oxopyrrolidin-3-yl)benzoic acid

C11H11NO3 — CID 82609571

IUPAC4-(5-oxopyrrolidin-3-yl)benzoic acid
SMILESO=C1CC(c2ccc(C(=O)O)cc2)CN1
InChIInChI=1S/C11H11NO3/c13-10-5-9(6-12-10)7-1-3-8(4-2-7)11(14)15/h1-4,9H,5-6H2,(H,12,13)(H,14,15)
InChIKeyMVKBOJQVTJQVAK-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.99
Rot. Bonds2

About 4-(5-oxopyrrolidin-3-yl)benzoic acid

4-(5-oxopyrrolidin-3-yl)benzoic acid (PubChem CID 82609571) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-(5-oxopyrrolidin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-oxopyrrolidin-3-yl)benzoic acid
PubChem CID82609571
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-(5-oxopyrrolidin-3-yl)benzoic acid
SMILESO=C1CC(c2ccc(C(=O)O)cc2)CN1
InChIInChI=1S/C11H11NO3/c13-10-5-9(6-12-10)7-1-3-8(4-2-7)11(14)15/h1-4,9H,5-6H2,(H,12,13)(H,14,15)
InChIKeyMVKBOJQVTJQVAK-UHFFFAOYSA-N
XLogP0.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxopyrrolidin-3-yl)benzoic acid?
The IUPAC name of 4-(5-oxopyrrolidin-3-yl)benzoic acid (CID 82609571) is 4-(5-oxopyrrolidin-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-oxopyrrolidin-3-yl)benzoic acid?
The canonical SMILES for 4-(5-oxopyrrolidin-3-yl)benzoic acid is O=C1CC(c2ccc(C(=O)O)cc2)CN1.
What is the InChIKey of 4-(5-oxopyrrolidin-3-yl)benzoic acid?
The InChIKey is MVKBOJQVTJQVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-10-5-9(6-12-10)7-1-3-8(4-2-7)11(14)15/h1-4,9H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 4-(5-oxopyrrolidin-3-yl)benzoic acid?
4-(5-oxopyrrolidin-3-yl)benzoic acid has a molecular weight of 205.21 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxopyrrolidin-3-yl)benzoic acid is sourced from PubChem (CID 82609571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).