methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate

C18H21FN2O4 — CID 66731676

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(=O)[nH]o2)CC1CCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c1-24-18(23)21-9-8-13(16-11-17(22)20-25-16)10-15(21)7-4-12-2-5-14(19)6-3-12/h2-3,5-6,11,13,15H,4,7-10H2,1H3,(H,20,22)
InChIKeyFHAYNUBODHWTOC-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate

methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (PubChem CID 66731676) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
PubChem CID66731676
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(=O)[nH]o2)CC1CCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c1-24-18(23)21-9-8-13(16-11-17(22)20-25-16)10-15(21)7-4-12-2-5-14(19)6-3-12/h2-3,5-6,11,13,15H,4,7-10H2,1H3,(H,20,22)
InChIKeyFHAYNUBODHWTOC-UHFFFAOYSA-N
XLogP3.05
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (CID 66731676) is methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The InChIKey is FHAYNUBODHWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-24-18(23)21-9-8-13(16-11-17(22)20-25-16)10-15(21)7-4-12-2-5-14(19)6-3-12/h2-3,5-6,11,13,15H,4,7-10H2,1H3,(H,20,22).
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66731676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).