3-amino-4-(oxetan-3-ylmethyl)benzoic acid

C11H13NO3 — CID 84675009

IUPAC3-amino-4-(oxetan-3-ylmethyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1CC1COC1
InChIInChI=1S/C11H13NO3/c12-10-4-9(11(13)14)2-1-8(10)3-7-5-15-6-7/h1-2,4,7H,3,5-6,12H2,(H,13,14)
InChIKeyHOMAISKQWWCZOG-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.16
Rot. Bonds3

About 3-amino-4-(oxetan-3-ylmethyl)benzoic acid

3-amino-4-(oxetan-3-ylmethyl)benzoic acid (PubChem CID 84675009) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-amino-4-(oxetan-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(oxetan-3-ylmethyl)benzoic acid
PubChem CID84675009
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-amino-4-(oxetan-3-ylmethyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1CC1COC1
InChIInChI=1S/C11H13NO3/c12-10-4-9(11(13)14)2-1-8(10)3-7-5-15-6-7/h1-2,4,7H,3,5-6,12H2,(H,13,14)
InChIKeyHOMAISKQWWCZOG-UHFFFAOYSA-N
XLogP1.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.16
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

3-amino-4-(iodomethyl)benzoic acid
CID 91883414
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid
CID 84805532
3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 82165851
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896
4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
CID 174566304
3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid
CID 102765641
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849
3-amino-4-hydroxybenzoic acid
CID 161134080

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(oxetan-3-ylmethyl)benzoic acid?
The IUPAC name of 3-amino-4-(oxetan-3-ylmethyl)benzoic acid (CID 84675009) is 3-amino-4-(oxetan-3-ylmethyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(oxetan-3-ylmethyl)benzoic acid?
The canonical SMILES for 3-amino-4-(oxetan-3-ylmethyl)benzoic acid is Nc1cc(C(=O)O)ccc1CC1COC1.
What is the InChIKey of 3-amino-4-(oxetan-3-ylmethyl)benzoic acid?
The InChIKey is HOMAISKQWWCZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c12-10-4-9(11(13)14)2-1-8(10)3-7-5-15-6-7/h1-2,4,7H,3,5-6,12H2,(H,13,14).
What are the key properties of 3-amino-4-(oxetan-3-ylmethyl)benzoic acid?
3-amino-4-(oxetan-3-ylmethyl)benzoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(oxetan-3-ylmethyl)benzoic acid is sourced from PubChem (CID 84675009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).