3-pyrrolidin-1-ylbenzoic acid

C11H13NO2 — CID 651721

IUPAC3-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cccc(N2CCCC2)c1
InChIInChI=1S/C11H13NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKeyHRVWGEKZONYEMK-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.99
Rot. Bonds2

About 3-pyrrolidin-1-ylbenzoic acid

3-pyrrolidin-1-ylbenzoic acid (PubChem CID 651721) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-ylbenzoic acid
PubChem CID651721
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cccc(N2CCCC2)c1
InChIInChI=1S/C11H13NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKeyHRVWGEKZONYEMK-UHFFFAOYSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3-pyrrolidin-1-ylbenzoic acid (CID 651721) is 3-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3-pyrrolidin-1-ylbenzoic acid is O=C(O)c1cccc(N2CCCC2)c1.
What is the InChIKey of 3-pyrrolidin-1-ylbenzoic acid?
The InChIKey is HRVWGEKZONYEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14).
What are the key properties of 3-pyrrolidin-1-ylbenzoic acid?
3-pyrrolidin-1-ylbenzoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 651721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).