[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate

C25H27NO6 — CID 9498085

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)CC2=O)cc1
InChIInChI=1S/C25H27NO6/c1-4-13-31-24(29)19-9-11-21(12-10-19)26-15-20(14-22(26)27)25(30)32-17(3)23(28)18-7-5-16(2)6-8-18/h5-12,17,20H,4,13-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyHKFWLTJYYSMFPT-PXNSSMCTSA-N
MW437.49 g/mol
LogP3.73
Rot. Bonds8

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 9498085) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
PubChem CID9498085
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)CC2=O)cc1
InChIInChI=1S/C25H27NO6/c1-4-13-31-24(29)19-9-11-21(12-10-19)26-15-20(14-22(26)27)25(30)32-17(3)23(28)18-7-5-16(2)6-8-18/h5-12,17,20H,4,13-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyHKFWLTJYYSMFPT-PXNSSMCTSA-N
XLogP3.73
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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-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
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 1218770
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004026
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524656
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4043923
[2-(4-chlorophenyl)-2-oxoethyl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 3325491
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498067
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004163
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498076

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate (CID 9498085) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate is CCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)CC2=O)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is HKFWLTJYYSMFPT-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H27NO6/c1-4-13-31-24(29)19-9-11-21(12-10-19)26-15-20(14-22(26)27)25(30)32-17(3)23(28)18-7-5-16(2)6-8-18/h5-12,17,20H,4,13-15H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 9498085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).