ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate

C14H15BrO6 — CID 11810487

IUPACethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OC(=O)C(Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15BrO6/c1-3-18-13(16)8(2)21-14(17)12(15)9-4-5-10-11(6-9)20-7-19-10/h4-6,8,12H,3,7H2,1-2H3/t8-,12?/m0/s1
InChIKeyALUVMDKHHQRJEQ-KBPLZSHQSA-N
MW359.17 g/mol
LogP2.35
Rot. Bonds5

About ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate

ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate (PubChem CID 11810487) has the molecular formula C14H15BrO6 and a molecular weight of 359.17 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
PubChem CID11810487
Molecular FormulaC14H15BrO6
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Nameethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OC(=O)C(Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15BrO6/c1-3-18-13(16)8(2)21-14(17)12(15)9-4-5-10-11(6-9)20-7-19-10/h4-6,8,12H,3,7H2,1-2H3/t8-,12?/m0/s1
InChIKeyALUVMDKHHQRJEQ-KBPLZSHQSA-N
XLogP2.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
CID 19363908
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate (CID 11810487) is ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate is CCOC(=O)[C@H](C)OC(=O)C(Br)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate?
The InChIKey is ALUVMDKHHQRJEQ-KBPLZSHQSA-N. The full InChI is InChI=1S/C14H15BrO6/c1-3-18-13(16)8(2)21-14(17)12(15)9-4-5-10-11(6-9)20-7-19-10/h4-6,8,12H,3,7H2,1-2H3/t8-,12?/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate?
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate has a molecular weight of 359.17 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate is sourced from PubChem (CID 11810487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).