[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21ClN2O4 — CID 8524542

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-14-2-8-18(9-3-14)24-12-16(10-20(24)26)21(27)28-13-19(25)23-11-15-4-6-17(22)7-5-15/h2-9,16H,10-13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyXLKYTDVPSZPODV-INIZCTEOSA-N
MW400.86 g/mol
LogP2.86
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8524542) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8524542
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-14-2-8-18(9-3-14)24-12-16(10-20(24)26)21(27)28-13-19(25)23-11-15-4-6-17(22)7-5-15/h2-9,16H,10-13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyXLKYTDVPSZPODV-INIZCTEOSA-N
XLogP2.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524541
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871405
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871406
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35972540
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(3,5-dichloroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126131197
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524368
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871259

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8524542) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)OCC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XLKYTDVPSZPODV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14-2-8-18(9-3-14)24-12-16(10-20(24)26)21(27)28-13-19(25)23-11-15-4-6-17(22)7-5-15/h2-9,16H,10-13H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8524542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).