5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid

C12H16N2O4 — CID 79688545

IUPAC5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
SMILESCOC1(OC)CN(c2ccc(N)cc2C(=O)O)C1
InChIInChI=1S/C12H16N2O4/c1-17-12(18-2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7,13H2,1-2H3,(H,15,16)
InChIKeyQMADDKRYMKIUKV-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.78
Rot. Bonds4

About 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid

5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid (PubChem CID 79688545) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
PubChem CID79688545
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
SMILESCOC1(OC)CN(c2ccc(N)cc2C(=O)O)C1
InChIInChI=1S/C12H16N2O4/c1-17-12(18-2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7,13H2,1-2H3,(H,15,16)
InChIKeyQMADDKRYMKIUKV-UHFFFAOYSA-N
XLogP0.78
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79694751
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745193
5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
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5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
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5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694563
5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
CID 79689460
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
5-amino-2-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]benzoic acid
CID 67106963

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid (CID 79688545) is 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid is COC1(OC)CN(c2ccc(N)cc2C(=O)O)C1.
What is the InChIKey of 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid?
The InChIKey is QMADDKRYMKIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-12(18-2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7,13H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid?
5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79688545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).