2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid

C14H20N2O4 — CID 103531128

IUPAC2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
SMILESCOC1CN(Cc2cccc(N)c2C(=O)O)CC1OC
InChIInChI=1S/C14H20N2O4/c1-19-11-7-16(8-12(11)20-2)6-9-4-3-5-10(15)13(9)14(17)18/h3-5,11-12H,6-8,15H2,1-2H3,(H,17,18)
InChIKeyGLTUVQLKYCLGCA-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.81
Rot. Bonds5

About 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid

2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 103531128) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
PubChem CID103531128
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
SMILESCOC1CN(Cc2cccc(N)c2C(=O)O)CC1OC
InChIInChI=1S/C14H20N2O4/c1-19-11-7-16(8-12(11)20-2)6-9-4-3-5-10(15)13(9)14(17)18/h3-5,11-12H,6-8,15H2,1-2H3,(H,17,18)
InChIKeyGLTUVQLKYCLGCA-UHFFFAOYSA-N
XLogP0.81
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 114048541
2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 104824818
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
CID 104824853
2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
CID 104824515
2-amino-6-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzoic acid
CID 104824812
2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 104824487
2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824671
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 104824948
methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 104824669

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid (CID 103531128) is 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid is COC1CN(Cc2cccc(N)c2C(=O)O)CC1OC.
What is the InChIKey of 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is GLTUVQLKYCLGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-11-7-16(8-12(11)20-2)6-9-4-3-5-10(15)13(9)14(17)18/h3-5,11-12H,6-8,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid?
2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 103531128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).