2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C21H24N2O7 — CID 25387525

IUPAC2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1C(=O)OC
InChIInChI=1S/C21H24N2O7/c1-5-14-17(20(25)27-4)11(2)18(23-14)21(26)30-12(3)19(24)22-9-13-6-7-15-16(8-13)29-10-28-15/h6-8,12,23H,5,9-10H2,1-4H3,(H,22,24)/t12-/m1/s1
InChIKeyKIPSIIWFFZMWHQ-GFCCVEGCSA-N
MW416.43 g/mol
LogP2.26
Rot. Bonds7

About 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 25387525) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID25387525
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1C(=O)OC
InChIInChI=1S/C21H24N2O7/c1-5-14-17(20(25)27-4)11(2)18(23-14)21(26)30-12(3)19(24)22-9-13-6-7-15-16(8-13)29-10-28-15/h6-8,12,23H,5,9-10H2,1-4H3,(H,22,24)/t12-/m1/s1
InChIKeyKIPSIIWFFZMWHQ-GFCCVEGCSA-N
XLogP2.26
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208806
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2627473
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55785707
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 9114355
[(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
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(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] 4-chlorobenzoate
CID 2629283

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 25387525) is 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1C(=O)OC.
What is the InChIKey of 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KIPSIIWFFZMWHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-5-14-17(20(25)27-4)11(2)18(23-14)21(26)30-12(3)19(24)22-9-13-6-7-15-16(8-13)29-10-28-15/h6-8,12,23H,5,9-10H2,1-4H3,(H,22,24)/t12-/m1/s1.
What are the key properties of 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 25387525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).