[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H21N3O5 — CID 8634577

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C22H21N3O5/c1-14-3-8-19(29-2)18(9-14)25-12-16(10-21(25)27)22(28)30-13-20(26)24-17-6-4-15(11-23)5-7-17/h3-9,16H,10,12-13H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyAFAQUENYASBSHS-MRXNPFEDSA-N
MW407.43 g/mol
LogP2.41
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8634577) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8634577
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C22H21N3O5/c1-14-3-8-19(29-2)18(9-14)25-12-16(10-21(25)27)22(28)30-13-20(26)24-17-6-4-15(11-23)5-7-17/h3-9,16H,10,12-13H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyAFAQUENYASBSHS-MRXNPFEDSA-N
XLogP2.41
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634552
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634551
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7837559
[2-(4-acetylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580264
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634433
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8643396
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410943
[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546840
[2-(4-ethylanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170741
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7799007

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8634577) is [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C#N)cc2)CC1=O.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AFAQUENYASBSHS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-3-8-19(29-2)18(9-14)25-12-16(10-21(25)27)22(28)30-13-20(26)24-17-6-4-15(11-23)5-7-17/h3-9,16H,10,12-13H2,1-2H3,(H,24,26)/t16-/m1/s1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8634577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).