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

C16H16ClFN2O4 — CID 66731678

IUPACmethyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(=O)[nH]o2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H16ClFN2O4/c1-23-16(22)20-5-4-10(14-8-15(21)19-24-14)7-13(20)9-2-3-11(17)12(18)6-9/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,19,21)
InChIKeyJKGWFMNQZJLQPB-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.45
Rot. Bonds2

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

methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (PubChem CID 66731678) has the molecular formula C16H16ClFN2O4 and a molecular weight of 354.77 g/mol. Its IUPAC name is methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
PubChem CID66731678
Molecular FormulaC16H16ClFN2O4
Molecular Weight354.77 g/mol
Exact Mass354.08
IUPAC Namemethyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(=O)[nH]o2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H16ClFN2O4/c1-23-16(22)20-5-4-10(14-8-15(21)19-24-14)7-13(20)9-2-3-11(17)12(18)6-9/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,19,21)
InChIKeyJKGWFMNQZJLQPB-UHFFFAOYSA-N
XLogP3.45
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (CID 66731678) is methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The InChIKey is JKGWFMNQZJLQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O4/c1-23-16(22)20-5-4-10(14-8-15(21)19-24-14)7-13(20)9-2-3-11(17)12(18)6-9/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,19,21).
What are the key properties of methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate has a molecular weight of 354.77 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66731678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).