methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate

C11H17F3N2O3 — CID 155573681

IUPACmethyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)OC
InChIInChI=1S/C11H17F3N2O3/c1-3-7-4-16(5-8(7)9(17)19-2)10(18)15-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)/t7-,8+/m1/s1
InChIKeyYXRJZAKGIZMUHS-SFYZADRCSA-N
MW282.26 g/mol
LogP1.39
Rot. Bonds3

About methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 155573681) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID155573681
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Namemethyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)OC
InChIInChI=1S/C11H17F3N2O3/c1-3-7-4-16(5-8(7)9(17)19-2)10(18)15-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)/t7-,8+/m1/s1
InChIKeyYXRJZAKGIZMUHS-SFYZADRCSA-N
XLogP1.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate (CID 155573681) is methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is YXRJZAKGIZMUHS-SFYZADRCSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-3-7-4-16(5-8(7)9(17)19-2)10(18)15-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)/t7-,8+/m1/s1.
What are the key properties of methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 155573681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).