[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C13H14O6 — CID 94774529

IUPAC[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOC(=O)[C@@H](C)OC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C13H14O6/c1-8(12(14)16-2)18-13(15)11-7-17-9-5-3-4-6-10(9)19-11/h3-6,8,11H,7H2,1-2H3/t8-,11+/m1/s1
InChIKeyGOPQHYBPVBOOJB-KCJUWKMLSA-N
MW266.25 g/mol
LogP0.93
Rot. Bonds3

About [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 94774529) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID94774529
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOC(=O)[C@@H](C)OC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C13H14O6/c1-8(12(14)16-2)18-13(15)11-7-17-9-5-3-4-6-10(9)19-11/h3-6,8,11H,7H2,1-2H3/t8-,11+/m1/s1
InChIKeyGOPQHYBPVBOOJB-KCJUWKMLSA-N
XLogP0.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407096
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55525771
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317712
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861886
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861742

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 94774529) is [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is COC(=O)[C@@H](C)OC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is GOPQHYBPVBOOJB-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H14O6/c1-8(12(14)16-2)18-13(15)11-7-17-9-5-3-4-6-10(9)19-11/h3-6,8,11H,7H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 94774529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).