4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid

C13H16N2O2 — CID 79688192

IUPAC4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid
SMILESNc1ccc(C(=O)O)c(N2CC3(CCC3)C2)c1
InChIInChI=1S/C13H16N2O2/c14-9-2-3-10(12(16)17)11(6-9)15-7-13(8-15)4-1-5-13/h2-3,6H,1,4-5,7-8,14H2,(H,16,17)
InChIKeyMJXYDMOFNCPPBV-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.96
Rot. Bonds2

About 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid

4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid (PubChem CID 79688192) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid
PubChem CID79688192
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid
SMILESNc1ccc(C(=O)O)c(N2CC3(CCC3)C2)c1
InChIInChI=1S/C13H16N2O2/c14-9-2-3-10(12(16)17)11(6-9)15-7-13(8-15)4-1-5-13/h2-3,6H,1,4-5,7-8,14H2,(H,16,17)
InChIKeyMJXYDMOFNCPPBV-UHFFFAOYSA-N
XLogP1.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
CID 79695253
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789
3-(2-azaspiro[3.4]octan-2-yl)-4-chloroaniline
CID 79688418
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745193
4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 65364013
5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid
CID 79695464
4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694972
4-(5-azaspiro[2.3]hexan-5-yl)-3-chloroaniline
CID 79688620
4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline
CID 79688898
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzoic acid
CID 63535654
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
5-amino-2-(2-azaspiro[3.4]octan-2-yl)benzonitrile
CID 79689673

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid?
The IUPAC name of 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid (CID 79688192) is 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid.
What is the SMILES notation for 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid?
The canonical SMILES for 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid is Nc1ccc(C(=O)O)c(N2CC3(CCC3)C2)c1.
What is the InChIKey of 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid?
The InChIKey is MJXYDMOFNCPPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-9-2-3-10(12(16)17)11(6-9)15-7-13(8-15)4-1-5-13/h2-3,6H,1,4-5,7-8,14H2,(H,16,17).
What are the key properties of 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid?
4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid is sourced from PubChem (CID 79688192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).