[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate

C20H20N2O6 — CID 43817626

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCc1cc2c(cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)n2C)o1
InChIInChI=1S/C20H20N2O6/c1-11-6-14-17(27-11)8-15(22(14)3)20(24)28-12(2)19(23)21-9-13-4-5-16-18(7-13)26-10-25-16/h4-8,12H,9-10H2,1-3H3,(H,21,23)
InChIKeyZYBRSAYQTLHAJR-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.67
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate (PubChem CID 43817626) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate
PubChem CID43817626
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCc1cc2c(cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)n2C)o1
InChIInChI=1S/C20H20N2O6/c1-11-6-14-17(27-11)8-15(22(14)3)20(24)28-12(2)19(23)21-9-13-4-5-16-18(7-13)26-10-25-16/h4-8,12H,9-10H2,1-3H3,(H,21,23)
InChIKeyZYBRSAYQTLHAJR-UHFFFAOYSA-N
XLogP2.67
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435832
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 7205819
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2627473
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3954762
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate (CID 43817626) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate is Cc1cc2c(cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)n2C)o1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate?
The InChIKey is ZYBRSAYQTLHAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-11-6-14-17(27-11)8-15(22(14)3)20(24)28-12(2)19(23)21-9-13-4-5-16-18(7-13)26-10-25-16/h4-8,12H,9-10H2,1-3H3,(H,21,23).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 43817626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).