[1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C22H21N3O4 — CID 24818343

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C22H21N3O4/c1-15(21(27)24-19-9-5-8-17(10-19)12-23)29-22(28)18-11-20(26)25(14-18)13-16-6-3-2-4-7-16/h2-10,15,18H,11,13-14H2,1H3,(H,24,27)
InChIKeyLITABVCJJBYHQX-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.48
Rot. Bonds6

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 24818343) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID24818343
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C22H21N3O4/c1-15(21(27)24-19-9-5-8-17(10-19)12-23)29-22(28)18-11-20(26)25(14-18)13-16-6-3-2-4-7-16/h2-10,15,18H,11,13-14H2,1H3,(H,24,27)
InChIKeyLITABVCJJBYHQX-UHFFFAOYSA-N
XLogP2.48
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 24818343) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LITABVCJJBYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15(21(27)24-19-9-5-8-17(10-19)12-23)29-22(28)18-11-20(26)25(14-18)13-16-6-3-2-4-7-16/h2-10,15,18H,11,13-14H2,1H3,(H,24,27).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 24818343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).