3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate

C13H16F3N3O4 — CID 136589370

IUPAC3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OCC(F)(F)F)C[C@H]1c1cncn1C
InChIInChI=1S/C13H16F3N3O4/c1-18-7-17-3-10(18)8-4-19(5-9(8)11(20)22-2)12(21)23-6-13(14,15)16/h3,7-9H,4-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyQBKHYYYPJBAQGV-RKDXNWHRSA-N
MW335.28 g/mol
LogP1.31
Rot. Bonds3

About 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate

3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate (PubChem CID 136589370) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate
PubChem CID136589370
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OCC(F)(F)F)C[C@H]1c1cncn1C
InChIInChI=1S/C13H16F3N3O4/c1-18-7-17-3-10(18)8-4-19(5-9(8)11(20)22-2)12(21)23-6-13(14,15)16/h3,7-9H,4-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyQBKHYYYPJBAQGV-RKDXNWHRSA-N
XLogP1.31
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate (CID 136589370) is 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OCC(F)(F)F)C[C@H]1c1cncn1C.
What is the InChIKey of 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is QBKHYYYPJBAQGV-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F3N3O4/c1-18-7-17-3-10(18)8-4-19(5-9(8)11(20)22-2)12(21)23-6-13(14,15)16/h3,7-9H,4-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate?
3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 335.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-(2,2,2-trifluoroethyl) (3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 136589370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).