3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid

C13H16N2O4 — CID 107077203

IUPAC3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
SMILESCN(C(=O)COc1c(N)cccc1C(=O)O)C1CC1
InChIInChI=1S/C13H16N2O4/c1-15(8-5-6-8)11(16)7-19-12-9(13(17)18)3-2-4-10(12)14/h2-4,8H,5-7,14H2,1H3,(H,17,18)
InChIKeyWVHYATSFGBXUJI-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.97
Rot. Bonds5

About 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid

3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 107077203) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
PubChem CID107077203
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
SMILESCN(C(=O)COc1c(N)cccc1C(=O)O)C1CC1
InChIInChI=1S/C13H16N2O4/c1-15(8-5-6-8)11(16)7-19-12-9(13(17)18)3-2-4-10(12)14/h2-4,8H,5-7,14H2,1H3,(H,17,18)
InChIKeyWVHYATSFGBXUJI-UHFFFAOYSA-N
XLogP0.97
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.97
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-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-3-ethoxybenzoic acid
CID 61488462
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-2-chlorobenzoate
CID 112580307
3-amino-2-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 107077355
2-[2-[cyclohexyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43214278
methyl 2-amino-6-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoate
CID 107341890
3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
CID 107077561
2-(2,6-dimethylphenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119444398
2-(5-aminoquinolin-8-yl)oxy-N-cyclopropyl-N-methylacetamide
CID 61488649
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-methylbenzoic acid
CID 61488849
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid
CID 113281438
2-[2-(2-aminoethyl)-6-fluorophenoxy]-N-cyclopropyl-N-methylacetamide
CID 112615213
ethyl 3-amino-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
CID 102740371

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid (CID 107077203) is 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid is CN(C(=O)COc1c(N)cccc1C(=O)O)C1CC1.
What is the InChIKey of 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is WVHYATSFGBXUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-15(8-5-6-8)11(16)7-19-12-9(13(17)18)3-2-4-10(12)14/h2-4,8H,5-7,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid?
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 107077203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).