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

C24H24ClNO6 — CID 9498094

IUPAC[(2S)-1-(4-chlorophenyl)-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(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C24H24ClNO6/c1-3-12-31-23(29)17-6-10-20(11-7-17)26-14-18(13-21(26)27)24(30)32-15(2)22(28)16-4-8-19(25)9-5-16/h4-11,15,18H,3,12-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyPXUSXHHTIDZJJC-YJBOKZPZSA-N
MW457.91 g/mol
LogP4.07
Rot. Bonds8

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

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 9498094) has the molecular formula C24H24ClNO6 and a molecular weight of 457.91 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
PubChem CID9498094
Molecular FormulaC24H24ClNO6
Molecular Weight457.91 g/mol
Exact Mass457.13
IUPAC Name[(2S)-1-(4-chlorophenyl)-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(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C24H24ClNO6/c1-3-12-31-23(29)17-6-10-20(11-7-17)26-14-18(13-21(26)27)24(30)32-15(2)22(28)16-4-8-19(25)9-5-16/h4-11,15,18H,3,12-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyPXUSXHHTIDZJJC-YJBOKZPZSA-N
XLogP4.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(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] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498085
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837784
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498067
[2-(4-chlorophenyl)-2-oxoethyl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 3325491
[2-(4-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124579689
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 1218770
(4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 2982010
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004241
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524656
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004049

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate (CID 9498094) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-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(Cl)cc3)CC2=O)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is PXUSXHHTIDZJJC-YJBOKZPZSA-N. The full InChI is InChI=1S/C24H24ClNO6/c1-3-12-31-23(29)17-6-10-20(11-7-17)26-14-18(13-21(26)27)24(30)32-15(2)22(28)16-4-8-19(25)9-5-16/h4-11,15,18H,3,12-14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 457.91 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 9498094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).