2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid

C12H14BrNO4 — CID 116874326

IUPAC2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid
SMILESCOc1ccc(C2(C(N)C(=O)O)COC2)cc1Br
InChIInChI=1S/C12H14BrNO4/c1-17-9-3-2-7(4-8(9)13)12(5-18-6-12)10(14)11(15)16/h2-4,10H,5-6,14H2,1H3,(H,15,16)
InChIKeyABOLZQJERJJROL-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.14
Rot. Bonds4

About 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid

2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid (PubChem CID 116874326) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid
PubChem CID116874326
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid
SMILESCOc1ccc(C2(C(N)C(=O)O)COC2)cc1Br
InChIInChI=1S/C12H14BrNO4/c1-17-9-3-2-7(4-8(9)13)12(5-18-6-12)10(14)11(15)16/h2-4,10H,5-6,14H2,1H3,(H,15,16)
InChIKeyABOLZQJERJJROL-UHFFFAOYSA-N
XLogP1.14
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]acetic acid
CID 116874334
2-amino-2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]acetic acid
CID 116874328
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
2-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]propanoic acid
CID 116872058
1-(3-bromo-4-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 83743390
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carbohydrazide
CID 116844512
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
CID 115179084
2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid
CID 116875200
2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179199

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid?
The IUPAC name of 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid (CID 116874326) is 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid?
The canonical SMILES for 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid is COc1ccc(C2(C(N)C(=O)O)COC2)cc1Br.
What is the InChIKey of 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid?
The InChIKey is ABOLZQJERJJROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-17-9-3-2-7(4-8(9)13)12(5-18-6-12)10(14)11(15)16/h2-4,10H,5-6,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid?
2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid has a molecular weight of 316.15 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(3-bromo-4-methoxyphenyl)oxetan-3-yl]acetic acid is sourced from PubChem (CID 116874326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).