2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid

C15H19NO5 — CID 107077160

IUPAC2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESNc1ccc(OC2CCOC3(CCOC3)C2)cc1C(=O)O
InChIInChI=1S/C15H19NO5/c16-13-2-1-10(7-12(13)14(17)18)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9,16H2,(H,17,18)
InChIKeyBQTFNORBHLOFHP-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.68
Rot. Bonds3

About 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid

2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid (PubChem CID 107077160) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
PubChem CID107077160
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESNc1ccc(OC2CCOC3(CCOC3)C2)cc1C(=O)O
InChIInChI=1S/C15H19NO5/c16-13-2-1-10(7-12(13)14(17)18)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9,16H2,(H,17,18)
InChIKeyBQTFNORBHLOFHP-UHFFFAOYSA-N
XLogP1.68
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-2-fluorobenzoic acid
CID 107675399
4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79900845
4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898959
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid
CID 79904569
9-(3-bromo-4-fluorophenoxy)-2,6-dioxaspiro[4.5]decane
CID 83231233
9-(4-methylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 79922926
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methoxyaniline
CID 79904832
2-amino-5-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341710
[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]boronic acid
CID 79894699
9-(3-fluoro-4-methylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 107171386
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115
2,6-dioxaspiro[4.5]decan-9-yl 5-amino-2-fluorobenzoate
CID 79909001

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The IUPAC name of 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid (CID 107077160) is 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid.
What is the SMILES notation for 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The canonical SMILES for 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid is Nc1ccc(OC2CCOC3(CCOC3)C2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The InChIKey is BQTFNORBHLOFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c16-13-2-1-10(7-12(13)14(17)18)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9,16H2,(H,17,18).
What are the key properties of 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid is sourced from PubChem (CID 107077160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).