methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate

C11H17F3N2O3 — CID 54872050

IUPACmethyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C1CCCN1
InChIInChI=1S/C11H17F3N2O3/c1-19-9(17)4-6-16(7-11(12,13)14)10(18)8-3-2-5-15-8/h8,15H,2-7H2,1H3
InChIKeySHCJHQDFFIMBAM-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.69
Rot. Bonds5

About methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 54872050) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID54872050
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Namemethyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C1CCCN1
InChIInChI=1S/C11H17F3N2O3/c1-19-9(17)4-6-16(7-11(12,13)14)10(18)8-3-2-5-15-8/h8,15H,2-7H2,1H3
InChIKeySHCJHQDFFIMBAM-UHFFFAOYSA-N
XLogP0.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 54872050) is methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)C1CCCN1.
What is the InChIKey of methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is SHCJHQDFFIMBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-19-9(17)4-6-16(7-11(12,13)14)10(18)8-3-2-5-15-8/h8,15H,2-7H2,1H3.
What are the key properties of methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 282.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[pyrrolidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 54872050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).