2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate

C14H16F3NO3S — CID 169113195

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](c2ccsc2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C14H16F3NO3S/c1-9-2-3-11(10-4-5-22-7-10)18(6-9)12(19)13(20)21-8-14(15,16)17/h4-5,7,9,11H,2-3,6,8H2,1H3/t9-,11+/m0/s1
InChIKeyKAPCXJDNCDHVCU-GXSJLCMTSA-N
MW335.35 g/mol
LogP3.15
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169113195) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate
PubChem CID169113195
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](c2ccsc2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C14H16F3NO3S/c1-9-2-3-11(10-4-5-22-7-10)18(6-9)12(19)13(20)21-8-14(15,16)17/h4-5,7,9,11H,2-3,6,8H2,1H3/t9-,11+/m0/s1
InChIKeyKAPCXJDNCDHVCU-GXSJLCMTSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate (CID 169113195) is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](c2ccsc2)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-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is KAPCXJDNCDHVCU-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-9-2-3-11(10-4-5-22-7-10)18(6-9)12(19)13(20)21-8-14(15,16)17/h4-5,7,9,11H,2-3,6,8H2,1H3/t9-,11+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 335.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).