[(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H23NO4 — CID 9004235

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(C)c1N1C[C@@H](C(=O)O[C@@H](C)C(=O)c2ccccc2)CC1=O
InChIInChI=1S/C22H23NO4/c1-14-8-7-9-15(2)20(14)23-13-18(12-19(23)24)22(26)27-16(3)21(25)17-10-5-4-6-11-17/h4-11,16,18H,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyCJEMDYBALGNLLI-WMZOPIPTSA-N
MW365.43 g/mol
LogP3.47
Rot. Bonds5

About [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004235) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004235
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(C)c1N1C[C@@H](C(=O)O[C@@H](C)C(=O)c2ccccc2)CC1=O
InChIInChI=1S/C22H23NO4/c1-14-8-7-9-15(2)20(14)23-13-18(12-19(23)24)22(26)27-16(3)21(25)17-10-5-4-6-11-17/h4-11,16,18H,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyCJEMDYBALGNLLI-WMZOPIPTSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004241
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004099
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830281
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
(2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057607
[(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-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004026
(2-acetylphenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057617
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 1218770
(1-oxo-1-phenylpropan-2-yl) cyclopropanecarboxylate
CID 55319933
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 4221516

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004235) is [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(C)c1N1C[C@@H](C(=O)O[C@@H](C)C(=O)c2ccccc2)CC1=O.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CJEMDYBALGNLLI-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14-8-7-9-15(2)20(14)23-13-18(12-19(23)24)22(26)27-16(3)21(25)17-10-5-4-6-11-17/h4-11,16,18H,12-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).