2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate

C24H26N2O8S — CID 22846248

IUPAC2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2CC[C@H](SC(C)=O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H26N2O8S/c1-16(27)35-21-11-12-22(23(28)33-14-18-5-9-20(32-2)10-6-18)25(13-21)24(29)34-15-17-3-7-19(8-4-17)26(30)31/h3-10,21-22H,11-15H2,1-2H3/t21-,22-/m0/s1
InChIKeyWLRMJCFESAGUSX-VXKWHMMOSA-N
MW502.55 g/mol
LogP4.10
Rot. Bonds8

About 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate

2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate (PubChem CID 22846248) has the molecular formula C24H26N2O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
PubChem CID22846248
Molecular FormulaC24H26N2O8S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2CC[C@H](SC(C)=O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H26N2O8S/c1-16(27)35-21-11-12-22(23(28)33-14-18-5-9-20(32-2)10-6-18)25(13-21)24(29)34-15-17-3-7-19(8-4-17)26(30)31/h3-10,21-22H,11-15H2,1-2H3/t21-,22-/m0/s1
InChIKeyWLRMJCFESAGUSX-VXKWHMMOSA-N
XLogP4.10
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(4-oxoazetidin-2-yl)pyrrolidine-1-carboxylate
CID 57310820
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
CID 18638812
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 18641562
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[hydroxy-[1-[(4-nitrophenyl)methoxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15459661

Frequently Asked Questions

What is the IUPAC name of 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate (CID 22846248) is 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate is COc1ccc(COC(=O)[C@@H]2CC[C@H](SC(C)=O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate?
The InChIKey is WLRMJCFESAGUSX-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H26N2O8S/c1-16(27)35-21-11-12-22(23(28)33-14-18-5-9-20(32-2)10-6-18)25(13-21)24(29)34-15-17-3-7-19(8-4-17)26(30)31/h3-10,21-22H,11-15H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate?
2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate has a molecular weight of 502.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 22846248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).