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

C16H16ClFN2O4 — CID 66731920

IUPACmethyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2cc(=O)[nH]o2)C[C@H]1c1ccc(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)/t10-,13+/m1/s1
InChIKeyJKGWFMNQZJLQPB-MFKMUULPSA-N
MW354.77 g/mol
LogP3.45
Rot. Bonds2

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

methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (PubChem CID 66731920) has the molecular formula C16H16ClFN2O4 and a molecular weight of 354.77 g/mol. Its IUPAC name is methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
PubChem CID66731920
Molecular FormulaC16H16ClFN2O4
Molecular Weight354.77 g/mol
Exact Mass354.08
IUPAC Namemethyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2cc(=O)[nH]o2)C[C@H]1c1ccc(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)/t10-,13+/m1/s1
InChIKeyJKGWFMNQZJLQPB-MFKMUULPSA-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 (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (CID 66731920) is methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is COC(=O)N1CC[C@@H](c2cc(=O)[nH]o2)C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The InChIKey is JKGWFMNQZJLQPB-MFKMUULPSA-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)/t10-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
methyl (2S,4R)-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 (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66731920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).