(2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine

C16H19NO2 — CID 177205399

IUPAC(2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine
SMILESC#Cc1cccc(OC[C@H]2OC[C@@H](C)N[C@H]2C=C)c1
InChIInChI=1S/C16H19NO2/c1-4-13-7-6-8-14(9-13)18-11-16-15(5-2)17-12(3)10-19-16/h1,5-9,12,15-17H,2,10-11H2,3H3/t12-,15+,16-/m1/s1
InChIKeyLPASVJILOFMRIG-UHOFOFEASA-N
MW257.33 g/mol
LogP1.98
Rot. Bonds4

About (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine

(2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine (PubChem CID 177205399) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine.

Molecular Properties

Compound Name(2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine
PubChem CID177205399
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine
SMILESC#Cc1cccc(OC[C@H]2OC[C@@H](C)N[C@H]2C=C)c1
InChIInChI=1S/C16H19NO2/c1-4-13-7-6-8-14(9-13)18-11-16-15(5-2)17-12(3)10-19-16/h1,5-9,12,15-17H,2,10-11H2,3H3/t12-,15+,16-/m1/s1
InChIKeyLPASVJILOFMRIG-UHOFOFEASA-N
XLogP1.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine?
The IUPAC name of (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine (CID 177205399) is (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine.
What is the SMILES notation for (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine?
The canonical SMILES for (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine is C#Cc1cccc(OC[C@H]2OC[C@@H](C)N[C@H]2C=C)c1.
What is the InChIKey of (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine?
The InChIKey is LPASVJILOFMRIG-UHOFOFEASA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-13-7-6-8-14(9-13)18-11-16-15(5-2)17-12(3)10-19-16/h1,5-9,12,15-17H,2,10-11H2,3H3/t12-,15+,16-/m1/s1.
What are the key properties of (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine?
(2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine has a molecular weight of 257.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-ethenyl-2-[(3-ethynylphenoxy)methyl]-5-methylmorpholine is sourced from PubChem (CID 177205399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).