methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate

C26H26F3NO8S — CID 132500522

IUPACmethyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(CC2(C)C/C(=C\C(=O)OCc3ccccc3)N(S(=O)(=O)C(F)(F)F)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C26H26F3NO8S/c1-25(14-17-9-11-19(12-10-17)23(32)36-2)15-20(13-21(31)38-16-18-7-5-4-6-8-18)30(22(25)24(33)37-3)39(34,35)26(27,28)29/h4-13,22H,14-16H2,1-3H3/b20-13+/t22-,25?/m1/s1
InChIKeyVDGSTZHQILFYAK-VKDMLXDQSA-N
MW569.55 g/mol
LogP3.75
Rot. Bonds8

About methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate

methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 132500522) has the molecular formula C26H26F3NO8S and a molecular weight of 569.55 g/mol. Its IUPAC name is methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID132500522
Molecular FormulaC26H26F3NO8S
Molecular Weight569.55 g/mol
Exact Mass569.13
IUPAC Namemethyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(CC2(C)C/C(=C\C(=O)OCc3ccccc3)N(S(=O)(=O)C(F)(F)F)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C26H26F3NO8S/c1-25(14-17-9-11-19(12-10-17)23(32)36-2)15-20(13-21(31)38-16-18-7-5-4-6-8-18)30(22(25)24(33)37-3)39(34,35)26(27,28)29/h4-13,22H,14-16H2,1-3H3/b20-13+/t22-,25?/m1/s1
InChIKeyVDGSTZHQILFYAK-VKDMLXDQSA-N
XLogP3.75
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (CID 132500522) is methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)c1ccc(CC2(C)C/C(=C\C(=O)OCc3ccccc3)N(S(=O)(=O)C(F)(F)F)[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is VDGSTZHQILFYAK-VKDMLXDQSA-N. The full InChI is InChI=1S/C26H26F3NO8S/c1-25(14-17-9-11-19(12-10-17)23(32)36-2)15-20(13-21(31)38-16-18-7-5-4-6-8-18)30(22(25)24(33)37-3)39(34,35)26(27,28)29/h4-13,22H,14-16H2,1-3H3/b20-13+/t22-,25?/m1/s1.
What are the key properties of methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 569.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 132500522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).