2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate

C13H18F3NO3 — CID 169114902

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2CC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C13H18F3NO3/c1-8-2-5-10(9-3-4-9)17(6-8)11(18)12(19)20-7-13(14,15)16/h8-10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyQLXXGXQNMWAYSQ-WCBMZHEXSA-N
MW293.29 g/mol
LogP2.13
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169114902) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169114902
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2CC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C13H18F3NO3/c1-8-2-5-10(9-3-4-9)17(6-8)11(18)12(19)20-7-13(14,15)16/h8-10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyQLXXGXQNMWAYSQ-WCBMZHEXSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169114902) is 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](C2CC2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is QLXXGXQNMWAYSQ-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-8-2-5-10(9-3-4-9)17(6-8)11(18)12(19)20-7-13(14,15)16/h8-10H,2-7H2,1H3/t8-,10+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 293.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).