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

C16H15ClF2N2O4 — CID 131730423

IUPACmethyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2cc(=O)[nH]o2)C[C@@H]1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C16H15ClF2N2O4/c1-24-16(23)21-3-2-8(13-7-14(22)20-25-13)6-12(21)9-4-10(18)15(17)11(19)5-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,20,22)/t8-,12-/m1/s1
InChIKeyAAAIFYUBHAUGQR-PRHODGIISA-N
MW372.76 g/mol
LogP3.59
Rot. Bonds2

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

methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (PubChem CID 131730423) has the molecular formula C16H15ClF2N2O4 and a molecular weight of 372.76 g/mol. Its IUPAC name is methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
PubChem CID131730423
Molecular FormulaC16H15ClF2N2O4
Molecular Weight372.76 g/mol
Exact Mass372.07
IUPAC Namemethyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2cc(=O)[nH]o2)C[C@@H]1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C16H15ClF2N2O4/c1-24-16(23)21-3-2-8(13-7-14(22)20-25-13)6-12(21)9-4-10(18)15(17)11(19)5-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,20,22)/t8-,12-/m1/s1
InChIKeyAAAIFYUBHAUGQR-PRHODGIISA-N
XLogP3.59
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.59
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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Related Compounds

5-((2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl)isoxazol-3(2H)-one
CID 46937482
5-((2R,4S)-2-(2-chloro-4-fluorophenyl)piperidin-4-yl)isoxazol-3(2H)-one
CID 46938270
5-((2R,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl)isoxazol-3(2H)-one
CID 46938319
5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938320
5-((2R,4S)-2-(4-chloro-3-fluorophenyl)piperidin-4-yl)isoxazol-3(2H)-one
CID 46938321
5-[(2S,4S)-2-(2-chloro-4-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938322
Methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66731632
4-(3-Oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid
CID 66731654
Methyl 2-[2-(4-fluorophenyl)ethyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731676
Methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731678
Methyl 2-(4-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731747
Methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66731750

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (CID 131730423) is methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is COC(=O)N1CC[C@@H](c2cc(=O)[nH]o2)C[C@@H]1c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The InChIKey is AAAIFYUBHAUGQR-PRHODGIISA-N. The full InChI is InChI=1S/C16H15ClF2N2O4/c1-24-16(23)21-3-2-8(13-7-14(22)20-25-13)6-12(21)9-4-10(18)15(17)11(19)5-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,20,22)/t8-,12-/m1/s1.
What are the key properties of methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate has a molecular weight of 372.76 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 131730423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).