[(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate

C16H21NO3 — CID 14967218

IUPAC[(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate
SMILESC=C[C@H]1CN(Cc2ccccc2)[C@H](COC(C)=O)CO1
InChIInChI=1S/C16H21NO3/c1-3-16-10-17(9-14-7-5-4-6-8-14)15(12-20-16)11-19-13(2)18/h3-8,15-16H,1,9-12H2,2H3/t15-,16+/m1/s1
InChIKeyYIAJNBSLUQDFID-CVEARBPZSA-N
MW275.35 g/mol
LogP2.01
Rot. Bonds5

About [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate

[(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate (PubChem CID 14967218) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate
PubChem CID14967218
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate
SMILESC=C[C@H]1CN(Cc2ccccc2)[C@H](COC(C)=O)CO1
InChIInChI=1S/C16H21NO3/c1-3-16-10-17(9-14-7-5-4-6-8-14)15(12-20-16)11-19-13(2)18/h3-8,15-16H,1,9-12H2,2H3/t15-,16+/m1/s1
InChIKeyYIAJNBSLUQDFID-CVEARBPZSA-N
XLogP2.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate?
The IUPAC name of [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate (CID 14967218) is [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate is C=C[C@H]1CN(Cc2ccccc2)[C@H](COC(C)=O)CO1.
What is the InChIKey of [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate?
The InChIKey is YIAJNBSLUQDFID-CVEARBPZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-16-10-17(9-14-7-5-4-6-8-14)15(12-20-16)11-19-13(2)18/h3-8,15-16H,1,9-12H2,2H3/t15-,16+/m1/s1.
What are the key properties of [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate?
[(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate has a molecular weight of 275.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate is sourced from PubChem (CID 14967218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).