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

C16H18F2N2O4 — CID 174722974

IUPACacetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.O=c1cc([C@@H]2CCN[C@@H](c3ccc(F)c(F)c3)C2)o[nH]1
InChIInChI=1S/C14H14F2N2O2.C2H4O2/c15-10-2-1-8(5-11(10)16)12-6-9(3-4-17-12)13-7-14(19)18-20-13;1-2(3)4/h1-2,5,7,9,12,17H,3-4,6H2,(H,18,19);1H3,(H,3,4)/t9-,12-;/m1./s1
InChIKeyQUHHWKMTDJKJEW-WYUVZMMLSA-N
MW340.33 g/mol
LogP2.55
Rot. Bonds2

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

acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 174722974) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Nameacetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID174722974
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Nameacetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.O=c1cc([C@@H]2CCN[C@@H](c3ccc(F)c(F)c3)C2)o[nH]1
InChIInChI=1S/C14H14F2N2O2.C2H4O2/c15-10-2-1-8(5-11(10)16)12-6-9(3-4-17-12)13-7-14(19)18-20-13;1-2(3)4/h1-2,5,7,9,12,17H,3-4,6H2,(H,18,19);1H3,(H,3,4)/t9-,12-;/m1./s1
InChIKeyQUHHWKMTDJKJEW-WYUVZMMLSA-N
XLogP2.55
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174656969
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
5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66731817
5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 123176236
5-[(2R,4R)-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732240
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
acetic acid;5-[(2R,4R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174645018
acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174657070
acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174656837

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one (CID 174722974) is acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one is CC(=O)O.O=c1cc([C@@H]2CCN[C@@H](c3ccc(F)c(F)c3)C2)o[nH]1.
What is the InChIKey of acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is QUHHWKMTDJKJEW-WYUVZMMLSA-N. The full InChI is InChI=1S/C14H14F2N2O2.C2H4O2/c15-10-2-1-8(5-11(10)16)12-6-9(3-4-17-12)13-7-14(19)18-20-13;1-2(3)4/h1-2,5,7,9,12,17H,3-4,6H2,(H,18,19);1H3,(H,3,4)/t9-,12-;/m1./s1.
What are the key properties of acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 340.33 g/mol, XLogP of 2.55, 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,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 174722974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).