[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate

C25H27NO6 — CID 1218770

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1
InChIInChI=1S/C25H27NO6/c1-15(2)31-24(29)19-9-11-21(12-10-19)26-14-20(13-22(26)27)25(30)32-17(4)23(28)18-7-5-16(3)6-8-18/h5-12,15,17,20H,13-14H2,1-4H3/t17-,20-/m1/s1
InChIKeyHJVJNMRZYCZMLA-YLJYHZDGSA-N
MW437.49 g/mol
LogP3.73
Rot. Bonds7

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 1218770) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
PubChem CID1218770
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1
InChIInChI=1S/C25H27NO6/c1-15(2)31-24(29)19-9-11-21(12-10-19)26-14-20(13-22(26)27)25(30)32-17(4)23(28)18-7-5-16(3)6-8-18/h5-12,15,17,20H,13-14H2,1-4H3/t17-,20-/m1/s1
InChIKeyHJVJNMRZYCZMLA-YLJYHZDGSA-N
XLogP3.73
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837784
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498085
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004026
5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 50888665
[(2S)-1-oxo-1-phenylbutan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498045
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498094
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498095
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 11837780
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004163
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 1095965
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956283
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871311

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate (CID 1218770) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate is Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is HJVJNMRZYCZMLA-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H27NO6/c1-15(2)31-24(29)19-9-11-21(12-10-19)26-14-20(13-22(26)27)25(30)32-17(4)23(28)18-7-5-16(3)6-8-18/h5-12,15,17,20H,13-14H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 1218770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).