[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H20N2O6 — CID 2597577

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H20N2O6/c1-9-16(11(3)22)10(2)20-17(9)19(24)27-12(4)18(23)21-13-5-6-14-15(7-13)26-8-25-14/h5-7,12,20H,8H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyDGIKHOWTQRESTF-GFCCVEGCSA-N
MW372.38 g/mol
LogP2.75
Rot. Bonds5

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2597577) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2597577
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H20N2O6/c1-9-16(11(3)22)10(2)20-17(9)19(24)27-12(4)18(23)21-13-5-6-14-15(7-13)26-8-25-14/h5-7,12,20H,8H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyDGIKHOWTQRESTF-GFCCVEGCSA-N
XLogP2.75
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46617893
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191606
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597437
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
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
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914925
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3239225
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42897913
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2597577) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DGIKHOWTQRESTF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-9-16(11(3)22)10(2)20-17(9)19(24)27-12(4)18(23)21-13-5-6-14-15(7-13)26-8-25-14/h5-7,12,20H,8H2,1-4H3,(H,21,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2597577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).