[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C24H25N3O4 — CID 8572526

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(C#N)c2)CC1=O
InChIInChI=1S/C24H25N3O4/c1-3-16(2)20-9-4-5-10-21(20)27-14-18(12-23(27)29)24(30)31-15-22(28)26-19-8-6-7-17(11-19)13-25/h4-11,16,18H,3,12,14-15H2,1-2H3,(H,26,28)/t16-,18+/m0/s1
InChIKeyFPZMIZLSOLJLHC-FUHWJXTLSA-N
MW419.48 g/mol
LogP3.61
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 8572526) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID8572526
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(C#N)c2)CC1=O
InChIInChI=1S/C24H25N3O4/c1-3-16(2)20-9-4-5-10-21(20)27-14-18(12-23(27)29)24(30)31-15-22(28)26-19-8-6-7-17(11-19)13-25/h4-11,16,18H,3,12,14-15H2,1-2H3,(H,26,28)/t16-,18+/m0/s1
InChIKeyFPZMIZLSOLJLHC-FUHWJXTLSA-N
XLogP3.61
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7799007
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908539
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908542
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572607
[2-(benzylamino)-2-oxoethyl] (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908723
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572361
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171387
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42903767
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8881538
[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928953
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908616
(3R)-N-(3-cyanophenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9245448

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 8572526) is [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(C#N)c2)CC1=O.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FPZMIZLSOLJLHC-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-3-16(2)20-9-4-5-10-21(20)27-14-18(12-23(27)29)24(30)31-15-22(28)26-19-8-6-7-17(11-19)13-25/h4-11,16,18H,3,12,14-15H2,1-2H3,(H,26,28)/t16-,18+/m0/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8572526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).