[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H23ClN2O4 — CID 1411511

IUPAC[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccccc3Cl)CC2=O)c1C
InChIInChI=1S/C22H23ClN2O4/c1-13-7-6-10-19(14(13)2)25-12-16(11-20(25)26)22(28)29-15(3)21(27)24-18-9-5-4-8-17(18)23/h4-10,15-16H,11-12H2,1-3H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyIOFGSAKXWXZZTG-CVEARBPZSA-N
MW414.89 g/mol
LogP3.88
Rot. Bonds5

About [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 1411511) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID1411511
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccccc3Cl)CC2=O)c1C
InChIInChI=1S/C22H23ClN2O4/c1-13-7-6-10-19(14(13)2)25-12-16(11-20(25)26)22(28)29-15(3)21(27)24-18-9-5-4-8-17(18)23/h4-10,15-16H,11-12H2,1-3H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyIOFGSAKXWXZZTG-CVEARBPZSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824466
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824465
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824470
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 30016058
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8951412
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8951407
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8635466
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
(3S)-N-(3-chloro-2-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41133153
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830281
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466422
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953190

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 1411511) is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccccc3Cl)CC2=O)c1C.
What is the InChIKey of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IOFGSAKXWXZZTG-CVEARBPZSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13-7-6-10-19(14(13)2)25-12-16(11-20(25)26)22(28)29-15(3)21(27)24-18-9-5-4-8-17(18)23/h4-10,15-16H,11-12H2,1-3H3,(H,24,27)/t15-,16+/m1/s1.
What are the key properties of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1411511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).