acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one

C16H17ClF2N2O4 — CID 174656969

IUPACacetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.O=c1cc([C@H]2CCN[C@@H](c3cc(F)c(Cl)c(F)c3)C2)o[nH]1
InChIInChI=1S/C14H13ClF2N2O2.C2H4O2/c15-14-9(16)3-8(4-10(14)17)11-5-7(1-2-18-11)12-6-13(20)19-21-12;1-2(3)4/h3-4,6-7,11,18H,1-2,5H2,(H,19,20);1H3,(H,3,4)/t7-,11+;/m0./s1
InChIKeyYQFXYXHXLAYYEN-VNYQHEISSA-N
MW374.77 g/mol
LogP3.20
Rot. Bonds2

About acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one

acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 174656969) has the molecular formula C16H17ClF2N2O4 and a molecular weight of 374.77 g/mol. Its IUPAC name is acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Nameacetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID174656969
Molecular FormulaC16H17ClF2N2O4
Molecular Weight374.77 g/mol
Exact Mass374.08
IUPAC Nameacetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.O=c1cc([C@H]2CCN[C@@H](c3cc(F)c(Cl)c(F)c3)C2)o[nH]1
InChIInChI=1S/C14H13ClF2N2O2.C2H4O2/c15-14-9(16)3-8(4-10(14)17)11-5-7(1-2-18-11)12-6-13(20)19-21-12;1-2(3)4/h3-4,6-7,11,18H,1-2,5H2,(H,19,20);1H3,(H,3,4)/t7-,11+;/m0./s1
InChIKeyYQFXYXHXLAYYEN-VNYQHEISSA-N
XLogP3.20
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one with MolForge

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Related Compounds

acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174722974
5-[(2R,4R)-2-(4-chloro-3-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732362
5-[(2R,4R)-2-(4-chlorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732573
acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 175285078
acetic acid;5-piperidin-4-yl-1,2-oxazol-3-one
CID 174656879
acetic acid;5-[(2R,4S)-2-cyclohexylpiperidin-4-yl]-1,2-oxazol-3-one
CID 174645063
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 131730423
5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66731817
acetic acid;5-[(2R,4R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174645018
5-[(2S,4S)-2-(2-methyltetrazol-5-yl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46937638
5-[(2R,4R)-2-(difluoromethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732459
acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174657070

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one (CID 174656969) is acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one is CC(=O)O.O=c1cc([C@H]2CCN[C@@H](c3cc(F)c(Cl)c(F)c3)C2)o[nH]1.
What is the InChIKey of acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is YQFXYXHXLAYYEN-VNYQHEISSA-N. The full InChI is InChI=1S/C14H13ClF2N2O2.C2H4O2/c15-14-9(16)3-8(4-10(14)17)11-5-7(1-2-18-11)12-6-13(20)19-21-12;1-2(3)4/h3-4,6-7,11,18H,1-2,5H2,(H,19,20);1H3,(H,3,4)/t7-,11+;/m0./s1.
What are the key properties of acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 374.77 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 174656969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).