4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid

C15H19NO5 — CID 79900845

IUPAC4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESNc1ccc(C(=O)O)cc1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C15H19NO5/c16-12-2-1-10(14(17)18)7-13(12)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)
InChIKeyBSQPSPTYJINEEF-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.68
Rot. Bonds3

About 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid

4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid (PubChem CID 79900845) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
PubChem CID79900845
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESNc1ccc(C(=O)O)cc1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C15H19NO5/c16-12-2-1-10(14(17)18)7-13(12)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)
InChIKeyBSQPSPTYJINEEF-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)-3-fluorobenzoic acid
CID 107690082
2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 107077160
4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898959
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate
CID 79908761
3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide
CID 107657216
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methoxyaniline
CID 79904832
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898978
1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone
CID 79901655
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-2-fluorobenzoic acid
CID 107675399
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-fluoro-2-methylaniline
CID 114415938
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid
CID 79904569

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The IUPAC name of 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid (CID 79900845) is 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid.
What is the SMILES notation for 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The canonical SMILES for 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid is Nc1ccc(C(=O)O)cc1OC1CCOC2(CCOC2)C1.
What is the InChIKey of 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The InChIKey is BSQPSPTYJINEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c16-12-2-1-10(14(17)18)7-13(12)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 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
4-amino-3-(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 4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid is sourced from PubChem (CID 79900845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).