(4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C16H21NO3 — CID 10858719

IUPAC(4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCCCCCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C16H21NO3/c1-3-4-6-11-14(18)17-12(2)15(20-16(17)19)13-9-7-5-8-10-13/h5,7-10,12,15H,3-4,6,11H2,1-2H3/t12-,15-/m1/s1
InChIKeyQUUPAEKKDMXQMU-IUODEOHRSA-N
MW275.35 g/mol
LogP3.68
Rot. Bonds5

About (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 10858719) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID10858719
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCCCCCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C16H21NO3/c1-3-4-6-11-14(18)17-12(2)15(20-16(17)19)13-9-7-5-8-10-13/h5,7-10,12,15H,3-4,6,11H2,1-2H3/t12-,15-/m1/s1
InChIKeyQUUPAEKKDMXQMU-IUODEOHRSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 10858719) is (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CCCCCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QUUPAEKKDMXQMU-IUODEOHRSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-6-11-14(18)17-12(2)15(20-16(17)19)13-9-7-5-8-10-13/h5,7-10,12,15H,3-4,6,11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-hexanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10858719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).