[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C25H26N2O5 — CID 55944738

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2ccco2)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H26N2O5/c1-17-14-20(18(2)27(17)15-19-8-4-3-5-9-19)22(28)16-32-25(30)21-10-6-12-26(21)24(29)23-11-7-13-31-23/h3-5,7-9,11,13-14,21H,6,10,12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyZSCCCHYFHKTRBY-NRFANRHFSA-N
MW434.49 g/mol
LogP3.78
Rot. Bonds7

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55944738) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55944738
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2ccco2)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H26N2O5/c1-17-14-20(18(2)27(17)15-19-8-4-3-5-9-19)22(28)16-32-25(30)21-10-6-12-26(21)24(29)23-11-7-13-31-23/h3-5,7-9,11,13-14,21H,6,10,12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyZSCCCHYFHKTRBY-NRFANRHFSA-N
XLogP3.78
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944841
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368777
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122585
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944586
3-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]oxypropyl (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944214
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate
CID 166204556
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944359
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55376412
undecyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 91724066
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2641305
(2S)-1-(furan-2-carbonyl)-N-phenylmethoxypyrrolidine-2-carboxamide
CID 32581229
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368960

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55944738) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is Cc1cc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2ccco2)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ZSCCCHYFHKTRBY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-17-14-20(18(2)27(17)15-19-8-4-3-5-9-19)22(28)16-32-25(30)21-10-6-12-26(21)24(29)23-11-7-13-31-23/h3-5,7-9,11,13-14,21H,6,10,12,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55944738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).