methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate

C12H19F3N2O3 — CID 61365249

IUPACmethyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CC1CCCN1
InChIInChI=1S/C12H19F3N2O3/c1-20-11(19)4-6-17(8-12(13,14)15)10(18)7-9-3-2-5-16-9/h9,16H,2-8H2,1H3
InChIKeyXFPLJUZZWDVHNU-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.08
Rot. Bonds6

About methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 61365249) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID61365249
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Namemethyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CC1CCCN1
InChIInChI=1S/C12H19F3N2O3/c1-20-11(19)4-6-17(8-12(13,14)15)10(18)7-9-3-2-5-16-9/h9,16H,2-8H2,1H3
InChIKeyXFPLJUZZWDVHNU-UHFFFAOYSA-N
XLogP1.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 61365249) is methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)CC1CCCN1.
What is the InChIKey of methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is XFPLJUZZWDVHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-20-11(19)4-6-17(8-12(13,14)15)10(18)7-9-3-2-5-16-9/h9,16H,2-8H2,1H3.
What are the key properties of methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 296.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-pyrrolidin-2-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 61365249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).