[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate

C25H30N2O6 — CID 166204556

IUPAC[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)OCC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C25H30N2O6/c1-4-6-24(29)26-10-5-7-20(26)25(30)31-14-21(28)19-11-16(2)27(17(19)3)13-18-8-9-22-23(12-18)33-15-32-22/h8-9,11-12,20H,4-7,10,13-15H2,1-3H3
InChIKeySATYLDXVGZRCQX-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.40
Rot. Bonds8

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate (PubChem CID 166204556) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate
PubChem CID166204556
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)OCC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C25H30N2O6/c1-4-6-24(29)26-10-5-7-20(26)25(30)31-14-21(28)19-11-16(2)27(17(19)3)13-18-8-9-22-23(12-18)33-15-32-22/h8-9,11-12,20H,4-7,10,13-15H2,1-3H3
InChIKeySATYLDXVGZRCQX-UHFFFAOYSA-N
XLogP3.40
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylate
CID 166384864
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944738
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2482459
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-fluorothiophene-2-carboxylate
CID 166384866
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4857643
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4001325
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate (CID 166204556) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate is CCCC(=O)N1CCCC1C(=O)OCC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate?
The InChIKey is SATYLDXVGZRCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-6-24(29)26-10-5-7-20(26)25(30)31-14-21(28)19-11-16(2)27(17(19)3)13-18-8-9-22-23(12-18)33-15-32-22/h8-9,11-12,20H,4-7,10,13-15H2,1-3H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate?
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 166204556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).