5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

C14H14N2O4 — CID 103551350

IUPAC5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILESNc1ccc(N2C(=O)C3CCC(C3)C2=O)c(C(=O)O)c1
InChIInChI=1S/C14H14N2O4/c15-9-3-4-11(10(6-9)14(19)20)16-12(17)7-1-2-8(5-7)13(16)18/h3-4,6-8H,1-2,5,15H2,(H,19,20)
InChIKeyISMJYPDHVQBEMJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.26
Rot. Bonds2

About 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (PubChem CID 103551350) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
PubChem CID103551350
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILESNc1ccc(N2C(=O)C3CCC(C3)C2=O)c(C(=O)O)c1
InChIInChI=1S/C14H14N2O4/c15-9-3-4-11(10(6-9)14(19)20)16-12(17)7-1-2-8(5-7)13(16)18/h3-4,6-8H,1-2,5,15H2,(H,19,20)
InChIKeyISMJYPDHVQBEMJ-UHFFFAOYSA-N
XLogP1.26
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
CID 103551454
5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 63768627
5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
CID 79689460
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
5-amino-2-(2-oxopiperidin-1-yl)benzoic acid
CID 63116213
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
5-amino-2-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid
CID 79885475
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
CID 24704479
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The IUPAC name of 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (CID 103551350) is 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is Nc1ccc(N2C(=O)C3CCC(C3)C2=O)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The InChIKey is ISMJYPDHVQBEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c15-9-3-4-11(10(6-9)14(19)20)16-12(17)7-1-2-8(5-7)13(16)18/h3-4,6-8H,1-2,5,15H2,(H,19,20).
What are the key properties of 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is sourced from PubChem (CID 103551350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).