(2S,4R)-2-(bromomethyl)-4-tert-butyloxolane

C9H17BrO — CID 125456560

IUPAC(2S,4R)-2-(bromomethyl)-4-tert-butyloxolane
SMILESCC(C)(C)[C@@H]1CO[C@H](CBr)C1
InChIInChI=1S/C9H17BrO/c1-9(2,3)7-4-8(5-10)11-6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyOGJVXDKKBLBMRF-YUMQZZPRSA-N
MW221.14 g/mol
LogP2.83
Rot. Bonds1

About (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane

(2S,4R)-2-(bromomethyl)-4-tert-butyloxolane (PubChem CID 125456560) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane.

Molecular Properties

Compound Name(2S,4R)-2-(bromomethyl)-4-tert-butyloxolane
PubChem CID125456560
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name(2S,4R)-2-(bromomethyl)-4-tert-butyloxolane
SMILESCC(C)(C)[C@@H]1CO[C@H](CBr)C1
InChIInChI=1S/C9H17BrO/c1-9(2,3)7-4-8(5-10)11-6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyOGJVXDKKBLBMRF-YUMQZZPRSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane
CID 11392267
3,5-ditert-butyloxan-2-ol
CID 139835663
2-(bromomethyl)oxirane;N,N-dimethylmethanamine
CID 87110477
3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 89367861
(2R,4R)-2-(bromomethyl)-4-(2-methylphenyl)oxolane
CID 125456017
2-(bromomethyl)oxirane;N-ethylethanamine
CID 146308315
1,3-ditert-butylcyclopentane;ethane
CID 161179598
1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581
tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
(2R,4R)-2-(bromomethyl)-4-(2-fluorophenyl)oxolane
CID 125456369
5-tert-butyl-2-(2-iodopropan-2-yl)oxane
CID 170244276
2-(bromomethyl)-5,5-dimethyloxane
CID 134690899

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane?
The IUPAC name of (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane (CID 125456560) is (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane.
What is the SMILES notation for (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane?
The canonical SMILES for (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane is CC(C)(C)[C@@H]1CO[C@H](CBr)C1.
What is the InChIKey of (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane?
The InChIKey is OGJVXDKKBLBMRF-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17BrO/c1-9(2,3)7-4-8(5-10)11-6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane?
(2S,4R)-2-(bromomethyl)-4-tert-butyloxolane has a molecular weight of 221.14 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(bromomethyl)-4-tert-butyloxolane is sourced from PubChem (CID 125456560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).