2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid

C12H16N2O2 — CID 115544084

IUPAC2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
SMILESCC1CCCN1c1cccc(C(=O)O)c1N
InChIInChI=1S/C12H16N2O2/c1-8-4-3-7-14(8)10-6-2-5-9(11(10)13)12(15)16/h2,5-6,8H,3-4,7,13H2,1H3,(H,15,16)
InChIKeySCJBGSOXVSVYBO-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.96
Rot. Bonds2

About 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid

2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid (PubChem CID 115544084) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
PubChem CID115544084
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
SMILESCC1CCCN1c1cccc(C(=O)O)c1N
InChIInChI=1S/C12H16N2O2/c1-8-4-3-7-14(8)10-6-2-5-9(11(10)13)12(15)16/h2,5-6,8H,3-4,7,13H2,1H3,(H,15,16)
InChIKeySCJBGSOXVSVYBO-UHFFFAOYSA-N
XLogP1.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid (CID 115544084) is 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid is CC1CCCN1c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid?
The InChIKey is SCJBGSOXVSVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-4-3-7-14(8)10-6-2-5-9(11(10)13)12(15)16/h2,5-6,8H,3-4,7,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid?
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 115544084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).