3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid

C14H14BrNO4 — CID 175517549

IUPAC3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C[C@@H]1CCO1)C(CBr)=CO2
InChIInChI=1S/C14H14BrNO4/c15-6-10-8-20-13-2-1-9(14(17)18)5-12(13)16(10)7-11-3-4-19-11/h1-2,5,8,11H,3-4,6-7H2,(H,17,18)/t11-/m0/s1
InChIKeyWTRJLUMSUAXOGQ-NSHDSACASA-N
MW340.17 g/mol
LogP2.61
Rot. Bonds4

About 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid

3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid (PubChem CID 175517549) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid
PubChem CID175517549
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C[C@@H]1CCO1)C(CBr)=CO2
InChIInChI=1S/C14H14BrNO4/c15-6-10-8-20-13-2-1-9(14(17)18)5-12(13)16(10)7-11-3-4-19-11/h1-2,5,8,11H,3-4,6-7H2,(H,17,18)/t11-/m0/s1
InChIKeyWTRJLUMSUAXOGQ-NSHDSACASA-N
XLogP2.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
1-(oxetan-2-ylmethyl)indazole-5-carboxylic acid
CID 155191752
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
1-(oxan-2-ylmethyl)indole-5-carboxylic acid
CID 63935795
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid
CID 175517406
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976
2-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117134469

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid (CID 175517549) is 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(C[C@@H]1CCO1)C(CBr)=CO2.
What is the InChIKey of 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is WTRJLUMSUAXOGQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H14BrNO4/c15-6-10-8-20-13-2-1-9(14(17)18)5-12(13)16(10)7-11-3-4-19-11/h1-2,5,8,11H,3-4,6-7H2,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid?
3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 175517549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).