methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate

C13H14O5 — CID 54517168

IUPACmethyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCOC(=O)[C@@H]1COc2cc(CC(C)=O)ccc2O1
InChIInChI=1S/C13H14O5/c1-8(14)5-9-3-4-10-11(6-9)17-7-12(18-10)13(15)16-2/h3-4,6,12H,5,7H2,1-2H3/t12-/m0/s1
InChIKeyYNEUGTGKTHKLLR-LBPRGKRZSA-N
MW250.25 g/mol
LogP1.13
Rot. Bonds3

About methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate

methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate (PubChem CID 54517168) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
PubChem CID54517168
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCOC(=O)[C@@H]1COc2cc(CC(C)=O)ccc2O1
InChIInChI=1S/C13H14O5/c1-8(14)5-9-3-4-10-11(6-9)17-7-12(18-10)13(15)16-2/h3-4,6,12H,5,7H2,1-2H3/t12-/m0/s1
InChIKeyYNEUGTGKTHKLLR-LBPRGKRZSA-N
XLogP1.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54347874
methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 15480497
ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 11010912
methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 70107118
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 88990215
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65350959
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982
(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 69118566
methyl 2-(3-methyl-3,4-dihydro-2H-chromen-7-yl)acetate
CID 71166941
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The IUPAC name of methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate (CID 54517168) is methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The canonical SMILES for methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate is COC(=O)[C@@H]1COc2cc(CC(C)=O)ccc2O1.
What is the InChIKey of methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The InChIKey is YNEUGTGKTHKLLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14O5/c1-8(14)5-9-3-4-10-11(6-9)17-7-12(18-10)13(15)16-2/h3-4,6,12H,5,7H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate is sourced from PubChem (CID 54517168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).