[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H23ClN2O4 — CID 9067807

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-14-8-9-18(11-19(14)23)25-12-17(10-21(25)27)22(28)29-13-20(26)24-15(2)16-6-4-3-5-7-16/h3-9,11,15,17H,10,12-13H2,1-2H3,(H,24,26)/t15-,17+/m1/s1
InChIKeyLOAUWRQCTQLGGH-WBVHZDCISA-N
MW414.89 g/mol
LogP3.42
Rot. Bonds6

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9067807) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9067807
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-14-8-9-18(11-19(14)23)25-12-17(10-21(25)27)22(28)29-13-20(26)24-15(2)16-6-4-3-5-7-16/h3-9,11,15,17H,10,12-13H2,1-2H3,(H,24,26)/t15-,17+/m1/s1
InChIKeyLOAUWRQCTQLGGH-WBVHZDCISA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871381
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067881
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579365
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871418
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580328
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067802
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546627
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579800
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263847
(2-anilino-2-oxoethyl) 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17258917
[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137052

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9067807) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1Cl.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LOAUWRQCTQLGGH-WBVHZDCISA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-14-8-9-18(11-19(14)23)25-12-17(10-21(25)27)22(28)29-13-20(26)24-15(2)16-6-4-3-5-7-16/h3-9,11,15,17H,10,12-13H2,1-2H3,(H,24,26)/t15-,17+/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9067807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).