ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate

C14H16O5 — CID 97035578

IUPACethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O5/c1-3-17-14(16)9(2)13(15)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyVHMGKOBIGJWSPO-VIFPVBQESA-N
MW264.28 g/mol
LogP1.84
Rot. Bonds4

About ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate

ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate (PubChem CID 97035578) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
PubChem CID97035578
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O5/c1-3-17-14(16)9(2)13(15)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyVHMGKOBIGJWSPO-VIFPVBQESA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethoxypropan-1-one
CID 64540674
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 82100587
ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate
CID 95187154
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
N-butan-2-yl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 121451464
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate (CID 97035578) is ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate is CCOC(=O)[C@@H](C)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate?
The InChIKey is VHMGKOBIGJWSPO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16O5/c1-3-17-14(16)9(2)13(15)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9H,3,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate?
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate has a molecular weight of 264.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 97035578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).