tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate

C16H20O5 — CID 66339440

IUPACtert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H20O5/c1-10(15(18)21-16(2,3)4)14(17)13-9-19-11-7-5-6-8-12(11)20-13/h5-8,10,13H,9H2,1-4H3
InChIKeyVVNBAMAYSHRNMI-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate

tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate (PubChem CID 66339440) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate
PubChem CID66339440
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nametert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H20O5/c1-10(15(18)21-16(2,3)4)14(17)13-9-19-11-7-5-6-8-12(11)20-13/h5-8,10,13H,9H2,1-4H3
InChIKeyVVNBAMAYSHRNMI-UHFFFAOYSA-N
XLogP2.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.37
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

[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406995
tert-butyl N-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-N-methylcarbamate
CID 66570154
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
N-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71063723
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1421128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate (CID 66339440) is tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate is CC(C(=O)OC(C)(C)C)C(=O)C1COc2ccccc2O1.
What is the InChIKey of tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate?
The InChIKey is VVNBAMAYSHRNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-10(15(18)21-16(2,3)4)14(17)13-9-19-11-7-5-6-8-12(11)20-13/h5-8,10,13H,9H2,1-4H3.
What are the key properties of tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate has a molecular weight of 292.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 66339440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).