1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one

C15H16F3NO3 — CID 67462704

IUPAC1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one
SMILESC=CCC(=O)N1[C@@H](CO)COC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H16F3NO3/c1-2-3-14(21)19-10(6-20)7-22-8-13(19)9-4-11(16)15(18)12(17)5-9/h2,4-5,10,13,20H,1,3,6-8H2/t10-,13-/m0/s1
InChIKeyWMSSHNHBOLXBAT-GWCFXTLKSA-N
MW315.29 g/mol
LogP1.94
Rot. Bonds4

About 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one

1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one (PubChem CID 67462704) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one
PubChem CID67462704
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one
SMILESC=CCC(=O)N1[C@@H](CO)COC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H16F3NO3/c1-2-3-14(21)19-10(6-20)7-22-8-13(19)9-4-11(16)15(18)12(17)5-9/h2,4-5,10,13,20H,1,3,6-8H2/t10-,13-/m0/s1
InChIKeyWMSSHNHBOLXBAT-GWCFXTLKSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one?
The IUPAC name of 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one (CID 67462704) is 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one?
The canonical SMILES for 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one is C=CCC(=O)N1[C@@H](CO)COC[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one?
The InChIKey is WMSSHNHBOLXBAT-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-2-3-14(21)19-10(6-20)7-22-8-13(19)9-4-11(16)15(18)12(17)5-9/h2,4-5,10,13,20H,1,3,6-8H2/t10-,13-/m0/s1.
What are the key properties of 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one?
1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one has a molecular weight of 315.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholin-4-yl]but-3-en-1-one is sourced from PubChem (CID 67462704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).