propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate

C19H26INO4 — CID 11102555

IUPACpropan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C[C@H]([C@H](C)I)OC(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C19H26INO4/c1-12(2)24-18(22)11-16-10-17(13(3)20)25-19(23)21(16)14(4)15-8-6-5-7-9-15/h5-9,12-14,16-17H,10-11H2,1-4H3/t13-,14+,16+,17+/m0/s1
InChIKeyLHERVNXBHUCWPM-XOSAIJSUSA-N
MW459.32 g/mol
LogP4.49
Rot. Bonds6

About propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate

propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate (PubChem CID 11102555) has the molecular formula C19H26INO4 and a molecular weight of 459.32 g/mol. Its IUPAC name is propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate
PubChem CID11102555
Molecular FormulaC19H26INO4
Molecular Weight459.32 g/mol
Exact Mass459.09
IUPAC Namepropan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C[C@H]([C@H](C)I)OC(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C19H26INO4/c1-12(2)24-18(22)11-16-10-17(13(3)20)25-19(23)21(16)14(4)15-8-6-5-7-9-15/h5-9,12-14,16-17H,10-11H2,1-4H3/t13-,14+,16+,17+/m0/s1
InChIKeyLHERVNXBHUCWPM-XOSAIJSUSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate?
The IUPAC name of propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate (CID 11102555) is propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate is CC(C)OC(=O)C[C@H]1C[C@H]([C@H](C)I)OC(=O)N1[C@H](C)c1ccccc1.
What is the InChIKey of propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate?
The InChIKey is LHERVNXBHUCWPM-XOSAIJSUSA-N. The full InChI is InChI=1S/C19H26INO4/c1-12(2)24-18(22)11-16-10-17(13(3)20)25-19(23)21(16)14(4)15-8-6-5-7-9-15/h5-9,12-14,16-17H,10-11H2,1-4H3/t13-,14+,16+,17+/m0/s1.
What are the key properties of propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate?
propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate has a molecular weight of 459.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4R,6R)-6-[(1S)-1-iodoethyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazinan-4-yl]acetate is sourced from PubChem (CID 11102555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).