[2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

C21H21ClN2O4 — CID 124580912

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2ccccc2Cl)CC1=O
InChIInChI=1S/C21H21ClN2O4/c1-14(15-7-3-2-4-8-15)24-12-16(11-20(24)26)21(27)28-13-19(25)23-18-10-6-5-9-17(18)22/h2-10,14,16H,11-13H2,1H3,(H,23,25)/t14-,16+/m0/s1
InChIKeyKQDOWCWGFAXLON-GOEBONIOSA-N
MW400.86 g/mol
LogP3.43
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 124580912) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID124580912
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2ccccc2Cl)CC1=O
InChIInChI=1S/C21H21ClN2O4/c1-14(15-7-3-2-4-8-15)24-12-16(11-20(24)26)21(27)28-13-19(25)23-18-10-6-5-9-17(18)22/h2-10,14,16H,11-13H2,1H3,(H,23,25)/t14-,16+/m0/s1
InChIKeyKQDOWCWGFAXLON-GOEBONIOSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 124580915
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 1411677
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9166196
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579383
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579922
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579800
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875983
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875981
(3S)-N-(2-ethylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8570864
(3R)-N-[2-(2-ethylanilino)-2-oxoethyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 40938053

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 124580912) is [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2ccccc2Cl)CC1=O.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is KQDOWCWGFAXLON-GOEBONIOSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14(15-7-3-2-4-8-15)24-12-16(11-20(24)26)21(27)28-13-19(25)23-18-10-6-5-9-17(18)22/h2-10,14,16H,11-13H2,1H3,(H,23,25)/t14-,16+/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 124580912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).