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

C17H20F2N2O4 — CID 175285078

IUPACacetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.O=c1cc([C@H]2CCN[C@@H](Cc3cc(F)cc(F)c3)C2)o[nH]1
InChIInChI=1S/C15H16F2N2O2.C2H4O2/c16-11-3-9(4-12(17)7-11)5-13-6-10(1-2-18-13)14-8-15(20)19-21-14;1-2(3)4/h3-4,7-8,10,13,18H,1-2,5-6H2,(H,19,20);1H3,(H,3,4)/t10-,13-;/m0./s1
InChIKeyGSECSCCCRSTJOB-VVBGOIRUSA-N
MW354.35 g/mol
LogP2.42
Rot. Bonds3

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

acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 175285078) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Nameacetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID175285078
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Nameacetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.O=c1cc([C@H]2CCN[C@@H](Cc3cc(F)cc(F)c3)C2)o[nH]1
InChIInChI=1S/C15H16F2N2O2.C2H4O2/c16-11-3-9(4-12(17)7-11)5-13-6-10(1-2-18-13)14-8-15(20)19-21-14;1-2(3)4/h3-4,7-8,10,13,18H,1-2,5-6H2,(H,19,20);1H3,(H,3,4)/t10-,13-;/m0./s1
InChIKeyGSECSCCCRSTJOB-VVBGOIRUSA-N
XLogP2.42
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 175285078) is acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is CC(=O)O.O=c1cc([C@H]2CCN[C@@H](Cc3cc(F)cc(F)c3)C2)o[nH]1.
What is the InChIKey of acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is GSECSCCCRSTJOB-VVBGOIRUSA-N. The full InChI is InChI=1S/C15H16F2N2O2.C2H4O2/c16-11-3-9(4-12(17)7-11)5-13-6-10(1-2-18-13)14-8-15(20)19-21-14;1-2(3)4/h3-4,7-8,10,13,18H,1-2,5-6H2,(H,19,20);1H3,(H,3,4)/t10-,13-;/m0./s1.
What are the key properties of acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 354.35 g/mol, XLogP of 2.42, 3 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-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 175285078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).