[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C23H23N3O4 — CID 7898561

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H23N3O4/c1-16(22(28)25-20-9-5-8-18(12-20)14-24)30-23(29)19-13-21(27)26(15-19)11-10-17-6-3-2-4-7-17/h2-9,12,16,19H,10-11,13,15H2,1H3,(H,25,28)/t16-,19-/m1/s1
InChIKeyHEKKPCUYLZDQFK-VQIMIIECSA-N
MW405.45 g/mol
LogP2.52
Rot. Bonds7

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 7898561) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID7898561
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H23N3O4/c1-16(22(28)25-20-9-5-8-18(12-20)14-24)30-23(29)19-13-21(27)26(15-19)11-10-17-6-3-2-4-7-17/h2-9,12,16,19H,10-11,13,15H2,1H3,(H,25,28)/t16-,19-/m1/s1
InChIKeyHEKKPCUYLZDQFK-VQIMIIECSA-N
XLogP2.52
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898574
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898573
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 42902301
1-[2-(4-chlorophenyl)ethyl]-N-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185077
N-(3-cyanophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51143300
N-(3-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187553
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
N-[3-[(dimethylamino)methyl]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 86931938
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
N-(4-acetamidophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42997175
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 7898561) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is C[C@@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is HEKKPCUYLZDQFK-VQIMIIECSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-16(22(28)25-20-9-5-8-18(12-20)14-24)30-23(29)19-13-21(27)26(15-19)11-10-17-6-3-2-4-7-17/h2-9,12,16,19H,10-11,13,15H2,1H3,(H,25,28)/t16-,19-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 7898561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).