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

C20H19NO6 — CID 9406875

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H19NO6/c1-12(22)14-6-5-7-15(10-14)21-19(23)13(2)26-20(24)18-11-25-16-8-3-4-9-17(16)27-18/h3-10,13,18H,11H2,1-2H3,(H,21,23)/t13-,18-/m1/s1
InChIKeyWTVDTAYLOPVCRJ-FZKQIMNGSA-N
MW369.37 g/mol
LogP2.60
Rot. Bonds5

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

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9406875) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID9406875
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H19NO6/c1-12(22)14-6-5-7-15(10-14)21-19(23)13(2)26-20(24)18-11-25-16-8-3-4-9-17(16)27-18/h3-10,13,18H,11H2,1-2H3,(H,21,23)/t13-,18-/m1/s1
InChIKeyWTVDTAYLOPVCRJ-FZKQIMNGSA-N
XLogP2.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9406875) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is WTVDTAYLOPVCRJ-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H19NO6/c1-12(22)14-6-5-7-15(10-14)21-19(23)13(2)26-20(24)18-11-25-16-8-3-4-9-17(16)27-18/h3-10,13,18H,11H2,1-2H3,(H,21,23)/t13-,18-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9406875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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