methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate

C10H17F3N2O2 — CID 81468734

IUPACmethyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CC(C)N(C)C1
InChIInChI=1S/C10H17F3N2O2/c1-7-4-9(6-15(7)2,8(16)17-3)14-5-10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKeyWPWVQKATBWEXMU-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.77
Rot. Bonds3

About methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate

methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate (PubChem CID 81468734) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate
PubChem CID81468734
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Namemethyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CC(C)N(C)C1
InChIInChI=1S/C10H17F3N2O2/c1-7-4-9(6-15(7)2,8(16)17-3)14-5-10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKeyWPWVQKATBWEXMU-UHFFFAOYSA-N
XLogP0.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate (CID 81468734) is methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate is COC(=O)C1(NCC(F)(F)F)CC(C)N(C)C1.
What is the InChIKey of methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate?
The InChIKey is WPWVQKATBWEXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-7-4-9(6-15(7)2,8(16)17-3)14-5-10(11,12)13/h7,14H,4-6H2,1-3H3.
What are the key properties of methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate?
methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 81468734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).