ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate

C12H12FNO4 — CID 101256670

IUPACethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@H]1OC(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C12H12FNO4/c1-2-17-11(15)10-9(14-12(16)18-10)7-3-5-8(13)6-4-7/h3-6,9-10H,2H2,1H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyDYPWWCOATZPKOU-UWVGGRQHSA-N
MW253.23 g/mol
LogP1.54
Rot. Bonds3

About ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate

ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 101256670) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID101256670
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Nameethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@H]1OC(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C12H12FNO4/c1-2-17-11(15)10-9(14-12(16)18-10)7-3-5-8(13)6-4-7/h3-6,9-10H,2H2,1H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyDYPWWCOATZPKOU-UWVGGRQHSA-N
XLogP1.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate (CID 101256670) is ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate is CCOC(=O)[C@H]1OC(=O)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is DYPWWCOATZPKOU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-2-17-11(15)10-9(14-12(16)18-10)7-3-5-8(13)6-4-7/h3-6,9-10H,2H2,1H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 253.23 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 101256670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).