3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid

C12H15NO4 — CID 84699964

IUPAC3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid
SMILESCC1(COc2ccc(C(=O)O)cc2N)COC1
InChIInChI=1S/C12H15NO4/c1-12(5-16-6-12)7-17-10-3-2-8(11(14)15)4-9(10)13/h2-4H,5-7,13H2,1H3,(H,14,15)
InChIKeyLNAKCYXZLLKCDV-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.38
Rot. Bonds4

About 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid

3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid (PubChem CID 84699964) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid
PubChem CID84699964
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid
SMILESCC1(COc2ccc(C(=O)O)cc2N)COC1
InChIInChI=1S/C12H15NO4/c1-12(5-16-6-12)7-17-10-3-2-8(11(14)15)4-9(10)13/h2-4H,5-7,13H2,1H3,(H,14,15)
InChIKeyLNAKCYXZLLKCDV-UHFFFAOYSA-N
XLogP1.38
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.38
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-amino-4-[[1-(aminomethyl)cyclobutyl]methoxy]benzoic acid
CID 117095851
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
CID 43379773
1-[2-[(3-methyloxetan-3-yl)methoxy]phenyl]ethanone
CID 84685677
3-amino-1-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propan-1-one
CID 117376258
3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid
CID 106930001
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid?
The IUPAC name of 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid (CID 84699964) is 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid?
The canonical SMILES for 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid is CC1(COc2ccc(C(=O)O)cc2N)COC1.
What is the InChIKey of 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid?
The InChIKey is LNAKCYXZLLKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(5-16-6-12)7-17-10-3-2-8(11(14)15)4-9(10)13/h2-4H,5-7,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid?
3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 84699964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).