4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid

C15H21N3O2 — CID 82796630

IUPAC4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H21N3O2/c16-13-4-3-11(15(19)20)9-14(13)18-8-5-12(10-18)17-6-1-2-7-17/h3-4,9,12H,1-2,5-8,10,16H2,(H,19,20)
InChIKeyHASDMJPHXOCAGG-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.64
Rot. Bonds3

About 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid

4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid (PubChem CID 82796630) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid
PubChem CID82796630
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H21N3O2/c16-13-4-3-11(15(19)20)9-14(13)18-8-5-12(10-18)17-6-1-2-7-17/h3-4,9,12H,1-2,5-8,10,16H2,(H,19,20)
InChIKeyHASDMJPHXOCAGG-UHFFFAOYSA-N
XLogP1.64
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid (CID 82796630) is 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid is Nc1ccc(C(=O)O)cc1N1CCC(N2CCCC2)C1.
What is the InChIKey of 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid?
The InChIKey is HASDMJPHXOCAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-13-4-3-11(15(19)20)9-14(13)18-8-5-12(10-18)17-6-1-2-7-17/h3-4,9,12H,1-2,5-8,10,16H2,(H,19,20).
What are the key properties of 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid?
4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 82796630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).