5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid

C14H18N2O3 — CID 79687452

IUPAC5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(N2CC(C)(C)C2)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-9(17)15-10-4-5-12(11(6-10)13(18)19)16-7-14(2,3)8-16/h4-6H,7-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyZYJREXXMNWYPIH-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.19
Rot. Bonds3

About 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid

5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid (PubChem CID 79687452) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid
PubChem CID79687452
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(N2CC(C)(C)C2)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-9(17)15-10-4-5-12(11(6-10)13(18)19)16-7-14(2,3)8-16/h4-6H,7-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyZYJREXXMNWYPIH-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
CID 46363216
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid
CID 79694561
5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50807489
5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806957
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
CID 46362953
N-(3-benzoyl-4-morpholin-4-ylphenyl)acetamide
CID 2953550
5-acetamido-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 42757156
bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid?
The IUPAC name of 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid (CID 79687452) is 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid?
The canonical SMILES for 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid is CC(=O)Nc1ccc(N2CC(C)(C)C2)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid?
The InChIKey is ZYJREXXMNWYPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(17)15-10-4-5-12(11(6-10)13(18)19)16-7-14(2,3)8-16/h4-6H,7-8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid?
5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79687452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).