[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate

C21H19N3O4 — CID 18274093

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C21H19N3O4/c1-14(20(26)23-17-5-2-4-15(12-17)13-22)28-21(27)16-7-9-18(10-8-16)24-11-3-6-19(24)25/h2,4-5,7-10,12,14H,3,6,11H2,1H3,(H,23,26)
InChIKeyOQPANDUTGLKAFE-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.87
Rot. Bonds5

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 18274093) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID18274093
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C21H19N3O4/c1-14(20(26)23-17-5-2-4-15(12-17)13-22)28-21(27)16-7-9-18(10-8-16)24-11-3-6-19(24)25/h2,4-5,7-10,12,14H,3,6,11H2,1H3,(H,23,26)
InChIKeyOQPANDUTGLKAFE-UHFFFAOYSA-N
XLogP2.87
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
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CID 8727944
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
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[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404586
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
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[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404656
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 18274093) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate is CC(OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is OQPANDUTGLKAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14(20(26)23-17-5-2-4-15(12-17)13-22)28-21(27)16-7-9-18(10-8-16)24-11-3-6-19(24)25/h2,4-5,7-10,12,14H,3,6,11H2,1H3,(H,23,26).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.87, 5 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] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 18274093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).