[3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid

C12H14BrNO4 — CID 166681406

IUPAC[3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid
SMILESCOc1cc(C2(NC(=O)O)COC2)ccc1CBr
InChIInChI=1S/C12H14BrNO4/c1-17-10-4-9(3-2-8(10)5-13)12(6-18-7-12)14-11(15)16/h2-4,14H,5-7H2,1H3,(H,15,16)
InChIKeyQSSBXLXXRWEDCL-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.08
Rot. Bonds4

About [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid

[3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid (PubChem CID 166681406) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid
PubChem CID166681406
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name[3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid
SMILESCOc1cc(C2(NC(=O)O)COC2)ccc1CBr
InChIInChI=1S/C12H14BrNO4/c1-17-10-4-9(3-2-8(10)5-13)12(6-18-7-12)14-11(15)16/h2-4,14H,5-7H2,1H3,(H,15,16)
InChIKeyQSSBXLXXRWEDCL-UHFFFAOYSA-N
XLogP2.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid?
The IUPAC name of [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid (CID 166681406) is [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid.
What is the SMILES notation for [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid?
The canonical SMILES for [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid is COc1cc(C2(NC(=O)O)COC2)ccc1CBr.
What is the InChIKey of [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid?
The InChIKey is QSSBXLXXRWEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-17-10-4-9(3-2-8(10)5-13)12(6-18-7-12)14-11(15)16/h2-4,14H,5-7H2,1H3,(H,15,16).
What are the key properties of [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid?
[3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid has a molecular weight of 316.15 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(bromomethyl)-3-methoxyphenyl]oxetan-3-yl]carbamic acid is sourced from PubChem (CID 166681406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).