(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one

C11H11BrO2 — CID 10467527

IUPAC(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one
SMILESO=C1O[C@H](CBr)[C@H]1Cc1ccccc1
InChIInChI=1S/C11H11BrO2/c12-7-10-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-/m1/s1
InChIKeyGGEUYQPTWGLJLG-NXEZZACHSA-N
MW255.11 g/mol
LogP2.17
Rot. Bonds3

About (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one

(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one (PubChem CID 10467527) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one
PubChem CID10467527
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one
SMILESO=C1O[C@H](CBr)[C@H]1Cc1ccccc1
InChIInChI=1S/C11H11BrO2/c12-7-10-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-/m1/s1
InChIKeyGGEUYQPTWGLJLG-NXEZZACHSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one?
The IUPAC name of (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one (CID 10467527) is (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one.
What is the SMILES notation for (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one?
The canonical SMILES for (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one is O=C1O[C@H](CBr)[C@H]1Cc1ccccc1.
What is the InChIKey of (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one?
The InChIKey is GGEUYQPTWGLJLG-NXEZZACHSA-N. The full InChI is InChI=1S/C11H11BrO2/c12-7-10-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-/m1/s1.
What are the key properties of (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one?
(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one has a molecular weight of 255.11 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one is sourced from PubChem (CID 10467527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).