[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H20Cl2N2O4 — CID 124579365

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)c1ccccc1
InChIInChI=1S/C21H20Cl2N2O4/c1-13(14-5-3-2-4-6-14)24-19(26)12-29-21(28)15-9-20(27)25(11-15)18-10-16(22)7-8-17(18)23/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,26)/t13-,15-/m0/s1
InChIKeyVECCFZPPEMVMEW-ZFWWWQNUSA-N
MW435.31 g/mol
LogP3.77
Rot. Bonds6

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579365) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124579365
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)c1ccccc1
InChIInChI=1S/C21H20Cl2N2O4/c1-13(14-5-3-2-4-6-14)24-19(26)12-29-21(28)15-9-20(27)25(11-15)18-10-16(22)7-8-17(18)23/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,26)/t13-,15-/m0/s1
InChIKeyVECCFZPPEMVMEW-ZFWWWQNUSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546627
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067807
[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-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871418
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557870
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579800
ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557867
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579099
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579100
[2-(4-chloroanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149703

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 124579365) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VECCFZPPEMVMEW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-13(14-5-3-2-4-6-14)24-19(26)12-29-21(28)15-9-20(27)25(11-15)18-10-16(22)7-8-17(18)23/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,26)/t13-,15-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 435.31 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).