ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate

C16H18F3NO4 — CID 67464952

IUPACethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCC(=O)N1C(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H18F3NO4/c1-2-24-16(23)12-4-3-5-14(22)20(12)13(8-21)9-6-10(17)15(19)11(18)7-9/h6-7,12-13,21H,2-5,8H2,1H3
InChIKeyLTYPGLVHIGHEEX-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.08
Rot. Bonds5

About ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate

ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate (PubChem CID 67464952) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate
PubChem CID67464952
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Nameethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCC(=O)N1C(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H18F3NO4/c1-2-24-16(23)12-4-3-5-14(22)20(12)13(8-21)9-6-10(17)15(19)11(18)7-9/h6-7,12-13,21H,2-5,8H2,1H3
InChIKeyLTYPGLVHIGHEEX-UHFFFAOYSA-N
XLogP2.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate (CID 67464952) is ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate is CCOC(=O)C1CCCC(=O)N1C(CO)c1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate?
The InChIKey is LTYPGLVHIGHEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-2-24-16(23)12-4-3-5-14(22)20(12)13(8-21)9-6-10(17)15(19)11(18)7-9/h6-7,12-13,21H,2-5,8H2,1H3.
What are the key properties of ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate?
ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate has a molecular weight of 345.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-6-oxopiperidine-2-carboxylate is sourced from PubChem (CID 67464952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).