3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid

C12H17BrO3 — CID 100997354

IUPAC3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C[C@H]1O[C@@]12CCCC=C2Br)C(=O)O
InChIInChI=1S/C12H17BrO3/c1-11(2,10(14)15)7-9-12(16-9)6-4-3-5-8(12)13/h5,9H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,12-/m1/s1
InChIKeyZCFIIYSEHYOYNZ-BXKDBHETSA-N
MW289.17 g/mol
LogP3.09
Rot. Bonds3

About 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid

3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 100997354) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid
PubChem CID100997354
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C[C@H]1O[C@@]12CCCC=C2Br)C(=O)O
InChIInChI=1S/C12H17BrO3/c1-11(2,10(14)15)7-9-12(16-9)6-4-3-5-8(12)13/h5,9H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,12-/m1/s1
InChIKeyZCFIIYSEHYOYNZ-BXKDBHETSA-N
XLogP3.09
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 117198725
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3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
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3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
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CID 142060910
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
CID 117202167
3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117199877
N-[(6-amino-6-methylcyclohexen-1-yl)methyl]acetamide
CID 174353309
3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117498259
2,2-dimethyl-3-(oxan-4-ylamino)propanoic acid
CID 79624339
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid
CID 57373450

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid (CID 100997354) is 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C[C@H]1O[C@@]12CCCC=C2Br)C(=O)O.
What is the InChIKey of 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ZCFIIYSEHYOYNZ-BXKDBHETSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-11(2,10(14)15)7-9-12(16-9)6-4-3-5-8(12)13/h5,9H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,12-/m1/s1.
What are the key properties of 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid?
3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 289.17 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 100997354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).