methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate

C13H12F3NO3 — CID 66790339

IUPACmethyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C13H12F3NO3/c1-20-13(19)8-5-17-12(18)3-6(8)7-2-10(15)11(16)4-9(7)14/h2,4,6,8H,3,5H2,1H3,(H,17,18)/t6-,8+/m1/s1
InChIKeyUMBXJPFEJRDXGK-SVRRBLITSA-N
MW287.24 g/mol
LogP1.50
Rot. Bonds2

About methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate

methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate (PubChem CID 66790339) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate
PubChem CID66790339
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C13H12F3NO3/c1-20-13(19)8-5-17-12(18)3-6(8)7-2-10(15)11(16)4-9(7)14/h2,4,6,8H,3,5H2,1H3,(H,17,18)/t6-,8+/m1/s1
InChIKeyUMBXJPFEJRDXGK-SVRRBLITSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate (CID 66790339) is methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate is COC(=O)[C@H]1CNC(=O)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate?
The InChIKey is UMBXJPFEJRDXGK-SVRRBLITSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-20-13(19)8-5-17-12(18)3-6(8)7-2-10(15)11(16)4-9(7)14/h2,4,6,8H,3,5H2,1H3,(H,17,18)/t6-,8+/m1/s1.
What are the key properties of methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate?
methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 66790339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).