benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate

C25H26F3N3O5 — CID 59556177

IUPACbenzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESC=CCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O5/c1-2-11-35-21-15-31(24(34)36-16-17-7-4-3-5-8-17)14-20(21)30-22(32)13-29-23(33)18-9-6-10-19(12-18)25(26,27)28/h2-10,12,20-21H,1,11,13-16H2,(H,29,33)(H,30,32)/t20-,21-/m1/s1
InChIKeyFBXIVTOAEVGGFZ-NHCUHLMSSA-N
MW505.49 g/mol
LogP3.14
Rot. Bonds9

About benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate

benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 59556177) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID59556177
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Namebenzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESC=CCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O5/c1-2-11-35-21-15-31(24(34)36-16-17-7-4-3-5-8-17)14-20(21)30-22(32)13-29-23(33)18-9-6-10-19(12-18)25(26,27)28/h2-10,12,20-21H,1,11,13-16H2,(H,29,33)(H,30,32)/t20-,21-/m1/s1
InChIKeyFBXIVTOAEVGGFZ-NHCUHLMSSA-N
XLogP3.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate (CID 59556177) is benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate is C=CCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is FBXIVTOAEVGGFZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-2-11-35-21-15-31(24(34)36-16-17-7-4-3-5-8-17)14-20(21)30-22(32)13-29-23(33)18-9-6-10-19(12-18)25(26,27)28/h2-10,12,20-21H,1,11,13-16H2,(H,29,33)(H,30,32)/t20-,21-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59556177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).