methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate

C22H21NO7 — CID 102354540

IUPACmethyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(COc2ccc3c(c2)OCO3)CN(C)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21NO7/c1-23-9-14(10-26-15-4-6-17-19(8-15)30-12-28-17)20(22(24)25-2)21(23)13-3-5-16-18(7-13)29-11-27-16/h3-8,21H,9-12H2,1-2H3/t21-/m0/s1
InChIKeySJVPWELTAZHZNZ-NRFANRHFSA-N
MW411.41 g/mol
LogP2.68
Rot. Bonds5

About methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate

methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 102354540) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID102354540
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Namemethyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(COc2ccc3c(c2)OCO3)CN(C)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21NO7/c1-23-9-14(10-26-15-4-6-17-19(8-15)30-12-28-17)20(22(24)25-2)21(23)13-3-5-16-18(7-13)29-11-27-16/h3-8,21H,9-12H2,1-2H3/t21-/m0/s1
InChIKeySJVPWELTAZHZNZ-NRFANRHFSA-N
XLogP2.68
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate (CID 102354540) is methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate is COC(=O)C1=C(COc2ccc3c(c2)OCO3)CN(C)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is SJVPWELTAZHZNZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21NO7/c1-23-9-14(10-26-15-4-6-17-19(8-15)30-12-28-17)20(22(24)25-2)21(23)13-3-5-16-18(7-13)29-11-27-16/h3-8,21H,9-12H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate?
methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 102354540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).