[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate

C19H25NO4 — CID 135006203

IUPAC[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate
SMILESCCCC[C@]1([C@@H](OC(C)=O)C(C)C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C19H25NO4/c1-5-6-12-19(16(13(2)3)23-14(4)21)18(22)20-17(24-19)15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3/t16-,19+/m0/s1
InChIKeyPDCAWSWVCDSVIU-QFBILLFUSA-N
MW331.41 g/mol
LogP3.51
Rot. Bonds7

About [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate

[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate (PubChem CID 135006203) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate
PubChem CID135006203
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate
SMILESCCCC[C@]1([C@@H](OC(C)=O)C(C)C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C19H25NO4/c1-5-6-12-19(16(13(2)3)23-14(4)21)18(22)20-17(24-19)15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3/t16-,19+/m0/s1
InChIKeyPDCAWSWVCDSVIU-QFBILLFUSA-N
XLogP3.51
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate?
The IUPAC name of [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate (CID 135006203) is [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate is CCCC[C@]1([C@@H](OC(C)=O)C(C)C)OC(c2ccccc2)=NC1=O.
What is the InChIKey of [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate?
The InChIKey is PDCAWSWVCDSVIU-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-6-12-19(16(13(2)3)23-14(4)21)18(22)20-17(24-19)15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3/t16-,19+/m0/s1.
What are the key properties of [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate?
[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate has a molecular weight of 331.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 135006203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).