3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol

C19H34Br2O7 — CID 162037567

IUPAC3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol
SMILESCC(C)(C)O.CC(C)(C)OC(=O)CC1(CBr)COC1.O=C(O)C1(CBr)COC1
InChIInChI=1S/C10H17BrO3.C5H7BrO3.C4H10O/c1-9(2,3)14-8(12)4-10(5-11)6-13-7-10;6-1-5(4(7)8)2-9-3-5;1-4(2,3)5/h4-7H2,1-3H3;1-3H2,(H,7,8);5H,1-3H3
InChIKeyYWVRZIUGYBASPP-UHFFFAOYSA-N
MW534.28 g/mol
LogP3.39
Rot. Bonds5

About 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol

3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol (PubChem CID 162037567) has the molecular formula C19H34Br2O7 and a molecular weight of 534.28 g/mol. Its IUPAC name is 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol
PubChem CID162037567
Molecular FormulaC19H34Br2O7
Molecular Weight534.28 g/mol
Exact Mass532.07
IUPAC Name3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol
SMILESCC(C)(C)O.CC(C)(C)OC(=O)CC1(CBr)COC1.O=C(O)C1(CBr)COC1
InChIInChI=1S/C10H17BrO3.C5H7BrO3.C4H10O/c1-9(2,3)14-8(12)4-10(5-11)6-13-7-10;6-1-5(4(7)8)2-9-3-5;1-4(2,3)5/h4-7H2,1-3H3;1-3H2,(H,7,8);5H,1-3H3
InChIKeyYWVRZIUGYBASPP-UHFFFAOYSA-N
XLogP3.39
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.28
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol?
The IUPAC name of 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol (CID 162037567) is 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol.
What is the SMILES notation for 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol?
The canonical SMILES for 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol is CC(C)(C)O.CC(C)(C)OC(=O)CC1(CBr)COC1.O=C(O)C1(CBr)COC1.
What is the InChIKey of 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol?
The InChIKey is YWVRZIUGYBASPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3.C5H7BrO3.C4H10O/c1-9(2,3)14-8(12)4-10(5-11)6-13-7-10;6-1-5(4(7)8)2-9-3-5;1-4(2,3)5/h4-7H2,1-3H3;1-3H2,(H,7,8);5H,1-3H3.
What are the key properties of 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol?
3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol has a molecular weight of 534.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 162037567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).