2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate

C14H20F3NO3 — CID 169113177

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2(C)CC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C14H20F3NO3/c1-9-3-4-10(13(2)5-6-13)18(7-9)11(19)12(20)21-8-14(15,16)17/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyTVOLENLHDNTFSJ-VHSXEESVSA-N
MW307.31 g/mol
LogP2.52
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate (PubChem CID 169113177) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate
PubChem CID169113177
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2(C)CC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C14H20F3NO3/c1-9-3-4-10(13(2)5-6-13)18(7-9)11(19)12(20)21-8-14(15,16)17/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyTVOLENLHDNTFSJ-VHSXEESVSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.52
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)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate (CID 169113177) is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](C2(C)CC2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is TVOLENLHDNTFSJ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-9-3-4-10(13(2)5-6-13)18(7-9)11(19)12(20)21-8-14(15,16)17/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 307.31 g/mol, XLogP of 2.52, 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)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).