(4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate

C21H22FNO4 — CID 139935241

IUPAC(4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
SMILESCC(C)[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C21H22FNO4/c1-14(2)19-18(20(24)26-13-16-8-10-17(22)11-9-16)23(21(25)27-19)12-15-6-4-3-5-7-15/h3-11,14,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyVKTFEEWGYZORAJ-MOPGFXCFSA-N
MW371.41 g/mol
LogP3.91
Rot. Bonds6

About (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate

(4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate (PubChem CID 139935241) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
PubChem CID139935241
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name(4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
SMILESCC(C)[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C21H22FNO4/c1-14(2)19-18(20(24)26-13-16-8-10-17(22)11-9-16)23(21(25)27-19)12-15-6-4-3-5-7-15/h3-11,14,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyVKTFEEWGYZORAJ-MOPGFXCFSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate (CID 139935241) is (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate is CC(C)[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate?
The InChIKey is VKTFEEWGYZORAJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-14(2)19-18(20(24)26-13-16-8-10-17(22)11-9-16)23(21(25)27-19)12-15-6-4-3-5-7-15/h3-11,14,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate?
(4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 139935241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).