2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate

C27H32N2O7S — CID 70276005

IUPAC2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
SMILESC=C[C@]1(C(=O)OC(C)(C)C)C[C@H](SCc2ccc(OC)cc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H32N2O7S/c1-6-27(24(30)36-26(2,3)4)15-23(37-18-20-9-13-22(34-5)14-10-20)16-28(27)25(31)35-17-19-7-11-21(12-8-19)29(32)33/h6-14,23H,1,15-18H2,2-5H3/t23-,27+/m0/s1
InChIKeyAKTOYTZESRPSJV-WNCULLNHSA-N
MW528.63 g/mol
LogP5.51
Rot. Bonds9

About 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate

2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 70276005) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
PubChem CID70276005
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
SMILESC=C[C@]1(C(=O)OC(C)(C)C)C[C@H](SCc2ccc(OC)cc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H32N2O7S/c1-6-27(24(30)36-26(2,3)4)15-23(37-18-20-9-13-22(34-5)14-10-20)16-28(27)25(31)35-17-19-7-11-21(12-8-19)29(32)33/h6-14,23H,1,15-18H2,2-5H3/t23-,27+/m0/s1
InChIKeyAKTOYTZESRPSJV-WNCULLNHSA-N
XLogP5.51
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 10626012
(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57158023
cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11279924
2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 22846248
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
CID 67589284
(4-nitrophenyl)methyl (2S,4S)-2-(2-imidazol-1-ylpiperidine-1-carbonyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 67585081
(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate
CID 173348266
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 152761810
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 57056386

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate (CID 70276005) is 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate is C=C[C@]1(C(=O)OC(C)(C)C)C[C@H](SCc2ccc(OC)cc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is AKTOYTZESRPSJV-WNCULLNHSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-6-27(24(30)36-26(2,3)4)15-23(37-18-20-9-13-22(34-5)14-10-20)16-28(27)25(31)35-17-19-7-11-21(12-8-19)29(32)33/h6-14,23H,1,15-18H2,2-5H3/t23-,27+/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate?
2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 528.63 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70276005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).