(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole

C15H19NO3 — CID 13397309

IUPAC(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole
SMILESC=CCOCC1=N[C@@H](COC)[C@H](c2ccccc2)O1
InChIInChI=1S/C15H19NO3/c1-3-9-18-11-14-16-13(10-17-2)15(19-14)12-7-5-4-6-8-12/h3-8,13,15H,1,9-11H2,2H3/t13-,15-/m0/s1
InChIKeyIYHQMJZYFZXPJO-ZFWWWQNUSA-N
MW261.32 g/mol
LogP2.37
Rot. Bonds7

About (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 13397309) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole
PubChem CID13397309
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole
SMILESC=CCOCC1=N[C@@H](COC)[C@H](c2ccccc2)O1
InChIInChI=1S/C15H19NO3/c1-3-9-18-11-14-16-13(10-17-2)15(19-14)12-7-5-4-6-8-12/h3-8,13,15H,1,9-11H2,2H3/t13-,15-/m0/s1
InChIKeyIYHQMJZYFZXPJO-ZFWWWQNUSA-N
XLogP2.37
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
(4S,5S)-(-)-2-Ethyl-5-phenyl-2-oxazoline-4-methanol
CID 11041893
(4S)-4-(1-phenyl-ethoxymethyl)-4,5-dihydro-oxazol-2-ylamine
CID 45101106
(4S)-4-[[(1S)-1-phenylpropoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59173192
Acetamidine, 2-ethoxy-N-isopropyl-2-phenyl-
CID 39457
Ethoxy-N-(3-methoxypropyl)phenylethanimidamide
CID 47191
Ethoxy(phenyl)-N-propylethanimidamide
CID 47194
N-Butyl(ethoxy)phenylethanimidamide
CID 47200
[(2R,3S)-6-oxo-2-[(4R,5R)-5-phenyl-2-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazol-4-yl]-2,3-dihydropyran-3-yl] acetate
CID 56670218
[(2R,3S)-6-oxo-2-[(4S,5R)-5-phenyl-2-[(Z)-prop-1-enyl]-4,5-dihydro-1,3-oxazol-4-yl]-2,3-dihydropyran-3-yl] acetate
CID 56677056
[(2R,3S)-6-oxo-2-[(4S,5R)-5-phenyl-2-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazol-4-yl]-2,3-dihydropyran-3-yl] acetate
CID 56677057
[(2R,3S)-2-[(4S,5R)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 56683718

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole (CID 13397309) is (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole is C=CCOCC1=N[C@@H](COC)[C@H](c2ccccc2)O1.
What is the InChIKey of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is IYHQMJZYFZXPJO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-9-18-11-14-16-13(10-17-2)15(19-14)12-7-5-4-6-8-12/h3-8,13,15H,1,9-11H2,2H3/t13-,15-/m0/s1.
What are the key properties of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 261.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 13397309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).