[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H24N2O6 — CID 3997392

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C23H24N2O6/c1-3-15-4-7-18(8-5-15)25-12-16(10-21(25)26)23(28)31-14(2)22(27)24-17-6-9-19-20(11-17)30-13-29-19/h4-9,11,14,16H,3,10,12-13H2,1-2H3,(H,24,27)
InChIKeyYOFYSSFHYFJYCR-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.90
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3997392) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3997392
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C23H24N2O6/c1-3-15-4-7-18(8-5-15)25-12-16(10-21(25)26)23(28)31-14(2)22(27)24-17-6-9-19-20(11-17)30-13-29-19/h4-9,11,14,16H,3,10,12-13H2,1-2H3,(H,24,27)
InChIKeyYOFYSSFHYFJYCR-UHFFFAOYSA-N
XLogP2.90
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2397510
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524463
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956793
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524613
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871499
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871493
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524656
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524371
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871525
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954630
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411070
N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189802

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 3997392) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YOFYSSFHYFJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-3-15-4-7-18(8-5-15)25-12-16(10-21(25)26)23(28)31-14(2)22(27)24-17-6-9-19-20(11-17)30-13-29-19/h4-9,11,14,16H,3,10,12-13H2,1-2H3,(H,24,27).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3997392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).