1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate

C16H18F3NO4 — CID 54226411

IUPAC1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-2-23-14(21)12-8-20(9-13(12)16(17,18)19)15(22)24-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyQGDXOKUWPHUJMY-STQMWFEESA-N
MW345.32 g/mol
LogP3.00
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 54226411) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID54226411
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-2-23-14(21)12-8-20(9-13(12)16(17,18)19)15(22)24-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyQGDXOKUWPHUJMY-STQMWFEESA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate (CID 54226411) is 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is QGDXOKUWPHUJMY-STQMWFEESA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-2-23-14(21)12-8-20(9-13(12)16(17,18)19)15(22)24-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 345.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 54226411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).