[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C26H28N2O5 — CID 55368777

IUPAC[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)C3CCCN3C(=O)c3ccco3)c2C)cc1C
InChIInChI=1S/C26H28N2O5/c1-16-9-10-20(13-17(16)2)28-18(3)14-21(19(28)4)23(29)15-33-26(31)22-7-5-11-27(22)25(30)24-8-6-12-32-24/h6,8-10,12-14,22H,5,7,11,15H2,1-4H3
InChIKeyFIMFQAGHAWZZNS-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.33
Rot. Bonds6

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55368777) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55368777
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)C3CCCN3C(=O)c3ccco3)c2C)cc1C
InChIInChI=1S/C26H28N2O5/c1-16-9-10-20(13-17(16)2)28-18(3)14-21(19(28)4)23(29)15-33-26(31)22-7-5-11-27(22)25(30)24-8-6-12-32-24/h6,8-10,12-14,22H,5,7,11,15H2,1-4H3
InChIKeyFIMFQAGHAWZZNS-UHFFFAOYSA-N
XLogP4.33
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944738
[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-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609709
3-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]oxypropyl (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944214
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944359
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122585
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925505
undecyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 91724066
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55943711
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944586
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944835

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55368777) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)C3CCCN3C(=O)c3ccco3)c2C)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is FIMFQAGHAWZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-9-10-20(13-17(16)2)28-18(3)14-21(19(28)4)23(29)15-33-26(31)22-7-5-11-27(22)25(30)24-8-6-12-32-24/h6,8-10,12-14,22H,5,7,11,15H2,1-4H3.
What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55368777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).