methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate

C17H18F3NO4 — CID 146568330

IUPACmethyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate
SMILESC=CC(=O)N1C[C@H](OCc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)OC
InChIInChI=1S/C17H18F3NO4/c1-3-15(22)21-9-13(8-14(21)16(23)24-2)25-10-11-5-4-6-12(7-11)17(18,19)20/h3-7,13-14H,1,8-10H2,2H3/t13-,14+/m1/s1
InChIKeyZLKDWOBSUMLTFP-KGLIPLIRSA-N
MW357.33 g/mol
LogP2.55
Rot. Bonds5

About methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate (PubChem CID 146568330) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate
PubChem CID146568330
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Namemethyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate
SMILESC=CC(=O)N1C[C@H](OCc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)OC
InChIInChI=1S/C17H18F3NO4/c1-3-15(22)21-9-13(8-14(21)16(23)24-2)25-10-11-5-4-6-12(7-11)17(18,19)20/h3-7,13-14H,1,8-10H2,2H3/t13-,14+/m1/s1
InChIKeyZLKDWOBSUMLTFP-KGLIPLIRSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate (CID 146568330) is methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate is C=CC(=O)N1C[C@H](OCc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate?
The InChIKey is ZLKDWOBSUMLTFP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-3-15(22)21-9-13(8-14(21)16(23)24-2)25-10-11-5-4-6-12(7-11)17(18,19)20/h3-7,13-14H,1,8-10H2,2H3/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate has a molecular weight of 357.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 146568330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).