3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid

C15H21NO4 — CID 107077281

IUPAC3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
SMILESCC1(C)CC(Oc2c(N)cccc2C(=O)O)C(C)(C)O1
InChIInChI=1S/C15H21NO4/c1-14(2)8-11(15(3,4)20-14)19-12-9(13(17)18)6-5-7-10(12)16/h5-7,11H,8,16H2,1-4H3,(H,17,18)
InChIKeyHURYLAFXVHUXTG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.69
Rot. Bonds3

About 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid

3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid (PubChem CID 107077281) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
PubChem CID107077281
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
SMILESCC1(C)CC(Oc2c(N)cccc2C(=O)O)C(C)(C)O1
InChIInChI=1S/C15H21NO4/c1-14(2)8-11(15(3,4)20-14)19-12-9(13(17)18)6-5-7-10(12)16/h5-7,11H,8,16H2,1-4H3,(H,17,18)
InChIKeyHURYLAFXVHUXTG-UHFFFAOYSA-N
XLogP2.69
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 114621446
(2,2,5,5-tetramethyloxolan-3-yl) 3-amino-2-methoxybenzoate
CID 114623778
2-methyl-4-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 107671055
3-amino-2-(oxolan-3-yloxy)benzoic acid
CID 84688179
3-amino-2-(oxan-4-yloxy)benzoic acid
CID 84699973
5-methoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 114621017
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909
1-[5-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]ethanone
CID 114620999
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-aminooxybenzoic acid
CID 54335840
2-[2-(2,2,5,5-tetramethyloxolan-3-yl)oxyethyl]aniline
CID 102902556

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid?
The IUPAC name of 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid (CID 107077281) is 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid.
What is the SMILES notation for 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid?
The canonical SMILES for 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid is CC1(C)CC(Oc2c(N)cccc2C(=O)O)C(C)(C)O1.
What is the InChIKey of 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid?
The InChIKey is HURYLAFXVHUXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-14(2)8-11(15(3,4)20-14)19-12-9(13(17)18)6-5-7-10(12)16/h5-7,11H,8,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid?
3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid is sourced from PubChem (CID 107077281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).