tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate

C9H16BrNO3 — CID 122362329

IUPACtert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(CBr)C1
InChIInChI=1S/C9H16BrNO3/c1-8(2,3)14-7(12)11-5-9(13,4-10)6-11/h13H,4-6H2,1-3H3
InChIKeyHQQDJMWHMNPDOJ-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.36
Rot. Bonds1

About tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 122362329) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID122362329
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Nametert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(CBr)C1
InChIInChI=1S/C9H16BrNO3/c1-8(2,3)14-7(12)11-5-9(13,4-10)6-11/h13H,4-6H2,1-3H3
InChIKeyHQQDJMWHMNPDOJ-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.36
H-Bond Donors ≤ 51
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 tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate (CID 122362329) is tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(CBr)C1.
What is the InChIKey of tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is HQQDJMWHMNPDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-8(2,3)14-7(12)11-5-9(13,4-10)6-11/h13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 266.13 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 122362329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).