2-bromobutyl oxetane-3-carboxylate

C8H13BrO3 — CID 165447551

IUPAC2-bromobutyl oxetane-3-carboxylate
SMILESCCC(Br)COC(=O)C1COC1
InChIInChI=1S/C8H13BrO3/c1-2-7(9)5-12-8(10)6-3-11-4-6/h6-7H,2-5H2,1H3
InChIKeyKCPYIQMEMQNIKD-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.35
Rot. Bonds4

About 2-bromobutyl oxetane-3-carboxylate

2-bromobutyl oxetane-3-carboxylate (PubChem CID 165447551) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is 2-bromobutyl oxetane-3-carboxylate.

Molecular Properties

Compound Name2-bromobutyl oxetane-3-carboxylate
PubChem CID165447551
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Name2-bromobutyl oxetane-3-carboxylate
SMILESCCC(Br)COC(=O)C1COC1
InChIInChI=1S/C8H13BrO3/c1-2-7(9)5-12-8(10)6-3-11-4-6/h6-7H,2-5H2,1H3
InChIKeyKCPYIQMEMQNIKD-UHFFFAOYSA-N
XLogP1.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.35
H-Bond Donors ≤ 50
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 2-bromobutyl oxetane-3-carboxylate?
The IUPAC name of 2-bromobutyl oxetane-3-carboxylate (CID 165447551) is 2-bromobutyl oxetane-3-carboxylate.
What is the SMILES notation for 2-bromobutyl oxetane-3-carboxylate?
The canonical SMILES for 2-bromobutyl oxetane-3-carboxylate is CCC(Br)COC(=O)C1COC1.
What is the InChIKey of 2-bromobutyl oxetane-3-carboxylate?
The InChIKey is KCPYIQMEMQNIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-2-7(9)5-12-8(10)6-3-11-4-6/h6-7H,2-5H2,1H3.
What are the key properties of 2-bromobutyl oxetane-3-carboxylate?
2-bromobutyl oxetane-3-carboxylate has a molecular weight of 237.09 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobutyl oxetane-3-carboxylate is sourced from PubChem (CID 165447551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).