3-pyrrolidin-1-ylphthalic acid

C12H13NO4 — CID 24767971

IUPAC3-pyrrolidin-1-ylphthalic acid
SMILESO=C(O)c1cccc(N2CCCC2)c1C(=O)O
InChIInChI=1S/C12H13NO4/c14-11(15)8-4-3-5-9(10(8)12(16)17)13-6-1-2-7-13/h3-5H,1-2,6-7H2,(H,14,15)(H,16,17)
InChIKeyQQKGLKGVVRESIR-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.68
Rot. Bonds3

About 3-pyrrolidin-1-ylphthalic acid

3-pyrrolidin-1-ylphthalic acid (PubChem CID 24767971) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylphthalic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-ylphthalic acid
PubChem CID24767971
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-pyrrolidin-1-ylphthalic acid
SMILESO=C(O)c1cccc(N2CCCC2)c1C(=O)O
InChIInChI=1S/C12H13NO4/c14-11(15)8-4-3-5-9(10(8)12(16)17)13-6-1-2-7-13/h3-5H,1-2,6-7H2,(H,14,15)(H,16,17)
InChIKeyQQKGLKGVVRESIR-UHFFFAOYSA-N
XLogP1.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylphthalic acid?
The IUPAC name of 3-pyrrolidin-1-ylphthalic acid (CID 24767971) is 3-pyrrolidin-1-ylphthalic acid.
What is the SMILES notation for 3-pyrrolidin-1-ylphthalic acid?
The canonical SMILES for 3-pyrrolidin-1-ylphthalic acid is O=C(O)c1cccc(N2CCCC2)c1C(=O)O.
What is the InChIKey of 3-pyrrolidin-1-ylphthalic acid?
The InChIKey is QQKGLKGVVRESIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(15)8-4-3-5-9(10(8)12(16)17)13-6-1-2-7-13/h3-5H,1-2,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-pyrrolidin-1-ylphthalic acid?
3-pyrrolidin-1-ylphthalic acid has a molecular weight of 235.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylphthalic acid is sourced from PubChem (CID 24767971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).