methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate

C18H20F3NO6S — CID 132500520

IUPACmethyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N(S(=O)(=O)C(F)(F)F)/C(=C/C(=O)OCc2ccccc2)CC1(C)C
InChIInChI=1S/C18H20F3NO6S/c1-17(2)10-13(9-14(23)28-11-12-7-5-4-6-8-12)22(15(17)16(24)27-3)29(25,26)18(19,20)21/h4-9,15H,10-11H2,1-3H3/b13-9+/t15-/m1/s1
InChIKeyHYZUVCZUWQETEV-BMQCOBNYSA-N
MW435.42 g/mol
LogP2.74
Rot. Bonds5

About methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate

methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 132500520) has the molecular formula C18H20F3NO6S and a molecular weight of 435.42 g/mol. Its IUPAC name is methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID132500520
Molecular FormulaC18H20F3NO6S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Namemethyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N(S(=O)(=O)C(F)(F)F)/C(=C/C(=O)OCc2ccccc2)CC1(C)C
InChIInChI=1S/C18H20F3NO6S/c1-17(2)10-13(9-14(23)28-11-12-7-5-4-6-8-12)22(15(17)16(24)27-3)29(25,26)18(19,20)21/h4-9,15H,10-11H2,1-3H3/b13-9+/t15-/m1/s1
InChIKeyHYZUVCZUWQETEV-BMQCOBNYSA-N
XLogP2.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (CID 132500520) is methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N(S(=O)(=O)C(F)(F)F)/C(=C/C(=O)OCc2ccccc2)CC1(C)C.
What is the InChIKey of methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is HYZUVCZUWQETEV-BMQCOBNYSA-N. The full InChI is InChI=1S/C18H20F3NO6S/c1-17(2)10-13(9-14(23)28-11-12-7-5-4-6-8-12)22(15(17)16(24)27-3)29(25,26)18(19,20)21/h4-9,15H,10-11H2,1-3H3/b13-9+/t15-/m1/s1.
What are the key properties of methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 132500520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).