(3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one

C18H17FNO3+ — CID 70238929

IUPAC(3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one
SMILESCC(=O)[N@+]1(c2ccc(F)cc2)C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C18H17FNO3/c1-13(21)20(16-9-7-15(19)8-10-16)17(12-23-18(20)22)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3/q+1/t17?,20-/m1/s1
InChIKeyMVFALYJCMDMAPA-UUSAFJCLSA-N
MW314.34 g/mol
LogP3.44
Rot. Bonds3

About (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one

(3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one (PubChem CID 70238929) has the molecular formula C18H17FNO3+ and a molecular weight of 314.34 g/mol. Its IUPAC name is (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one.

Molecular Properties

Compound Name(3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one
PubChem CID70238929
Molecular FormulaC18H17FNO3+
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one
SMILESCC(=O)[N@+]1(c2ccc(F)cc2)C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C18H17FNO3/c1-13(21)20(16-9-7-15(19)8-10-16)17(12-23-18(20)22)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3/q+1/t17?,20-/m1/s1
InChIKeyMVFALYJCMDMAPA-UUSAFJCLSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ocfentanil
CID 60575
[2-(N-ethylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2391741
5-Hexyl-3-m-tolyloxazolidin-2-one
CID 44155420
3-(3-Fluorophenyl)-5-hexyloxazolidin-2-one
CID 44155538
3-(4-Fluorophenyl)-5-hexyloxazolidin-2-one
CID 44155540
Ethyl N-phenyl-N-(phenylmethyl)carbamate
CID 222541
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate
CID 76316970
5-(4-Fluorophenyl)-3-phenyl-1,3-oxazolidin-2-one
CID 137648272
3-(3-Fluorophenyl)-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 137652444
(1-methylpiperidin-3-yl) N-[2-(4-fluorophenyl)ethyl]-N-phenylcarbamate
CID 155520267
5-Hexyl-3-p-tolyloxazolidin-2-one
CID 44155534
3-(2-Fluorophenyl)-5-hexyloxazolidin-2-one
CID 44155535

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one?
The IUPAC name of (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one (CID 70238929) is (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one.
What is the SMILES notation for (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one?
The canonical SMILES for (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one is CC(=O)[N@+]1(c2ccc(F)cc2)C(=O)OCC1Cc1ccccc1.
What is the InChIKey of (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one?
The InChIKey is MVFALYJCMDMAPA-UUSAFJCLSA-N. The full InChI is InChI=1S/C18H17FNO3/c1-13(21)20(16-9-7-15(19)8-10-16)17(12-23-18(20)22)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3/q+1/t17?,20-/m1/s1.
What are the key properties of (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one?
(3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one has a molecular weight of 314.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyl-4-benzyl-3-(4-fluorophenyl)-1,3-oxazolidin-3-ium-2-one is sourced from PubChem (CID 70238929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).