(4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole

C16H21NO3 — CID 13397311

IUPAC(4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESC/C=C/COCC1=N[C@@H](COC)[C@H](c2ccccc2)O1
InChIInChI=1S/C16H21NO3/c1-3-4-10-19-12-15-17-14(11-18-2)16(20-15)13-8-6-5-7-9-13/h3-9,14,16H,10-12H2,1-2H3/b4-3+/t14-,16-/m0/s1
InChIKeyBGFCQUZRQYYXHJ-BVWQNDCPSA-N
MW275.35 g/mol
LogP2.76
Rot. Bonds7

About (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole

(4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 13397311) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID13397311
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESC/C=C/COCC1=N[C@@H](COC)[C@H](c2ccccc2)O1
InChIInChI=1S/C16H21NO3/c1-3-4-10-19-12-15-17-14(11-18-2)16(20-15)13-8-6-5-7-9-13/h3-9,14,16H,10-12H2,1-2H3/b4-3+/t14-,16-/m0/s1
InChIKeyBGFCQUZRQYYXHJ-BVWQNDCPSA-N
XLogP2.76
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.76
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
Acetamidine, N-cyclohexyl-2-ethoxy-2-phenyl-
CID 37124
Acetamidine, 2-ethoxy-N-isopropyl-2-phenyl-
CID 39457
Acetamidine, 2-ethoxy-N-hexyl-2-phenyl-
CID 47189
[(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
(4S,5S)-(-)-2-Methyl-5-phenyl-2-oxazoline-4-methanol
CID 719469
(4R,5S)-4-Fluoromethyl-4,5-dihydro-2-methyl-5-phenyl-1,3-oxazole
CID 25020817
((4S,5S)-2-methyl-5-phenyl(1,3-oxazolin-4-yl))methoxymethane
CID 6732872

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole (CID 13397311) is (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole is C/C=C/COCC1=N[C@@H](COC)[C@H](c2ccccc2)O1.
What is the InChIKey of (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is BGFCQUZRQYYXHJ-BVWQNDCPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-10-19-12-15-17-14(11-18-2)16(20-15)13-8-6-5-7-9-13/h3-9,14,16H,10-12H2,1-2H3/b4-3+/t14-,16-/m0/s1.
What are the key properties of (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 275.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 13397311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).