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

C12H16N2O3 — CID 117095909

IUPAC3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
SMILESCN1CCC(Oc2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C12H16N2O3/c1-14-6-5-8(7-14)17-11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7,13H2,1H3,(H,15,16)
InChIKeyWNABPLGXDDBSHD-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.05
Rot. Bonds3

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

3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid (PubChem CID 117095909) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
PubChem CID117095909
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
SMILESCN1CCC(Oc2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C12H16N2O3/c1-14-6-5-8(7-14)17-11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7,13H2,1H3,(H,15,16)
InChIKeyWNABPLGXDDBSHD-UHFFFAOYSA-N
XLogP1.05
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005109
ethyl 3-amino-2-(1-methylpiperidin-4-yl)oxybenzoate
CID 115935772
3-amino-2-(oxan-4-yloxy)benzoic acid
CID 84699973
3-amino-2-(oxolan-3-yloxy)benzoic acid
CID 84688179
2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
CID 115930742
3-amino-2-methoxybenzoic acid
CID 19849158
(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate
CID 113386626
2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117473276
3-amino-2-cyclopentyloxybenzamide
CID 112579558
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-aminooxybenzoic acid
CID 54335840

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The IUPAC name of 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid (CID 117095909) is 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid.
What is the SMILES notation for 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The canonical SMILES for 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid is CN1CCC(Oc2c(N)cccc2C(=O)O)C1.
What is the InChIKey of 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The InChIKey is WNABPLGXDDBSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-6-5-8(7-14)17-11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid is sourced from PubChem (CID 117095909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).