(2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium

C16H22NO+ — CID 134856200

IUPAC(2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium
SMILESC=CCC[N@@+]1(C)O[C@H](c2ccccc2)C[C@@H]1C=C
InChIInChI=1S/C16H22NO/c1-4-6-12-17(3)15(5-2)13-16(18-17)14-10-8-7-9-11-14/h4-5,7-11,15-16H,1-2,6,12-13H2,3H3/q+1/t15-,16-,17+/m0/s1
InChIKeyFBYFNYIWFOYJIK-YESZJQIVSA-N
MW244.36 g/mol
LogP3.64
Rot. Bonds5

About (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium

(2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium (PubChem CID 134856200) has the molecular formula C16H22NO+ and a molecular weight of 244.36 g/mol. Its IUPAC name is (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium.

Molecular Properties

Compound Name(2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium
PubChem CID134856200
Molecular FormulaC16H22NO+
Molecular Weight244.36 g/mol
Exact Mass244.17
IUPAC Name(2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium
SMILESC=CCC[N@@+]1(C)O[C@H](c2ccccc2)C[C@@H]1C=C
InChIInChI=1S/C16H22NO/c1-4-6-12-17(3)15(5-2)13-16(18-17)14-10-8-7-9-11-14/h4-5,7-11,15-16H,1-2,6,12-13H2,3H3/q+1/t15-,16-,17+/m0/s1
InChIKeyFBYFNYIWFOYJIK-YESZJQIVSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium with MolForge

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Related Compounds

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CID 612175
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CID 6712809
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1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1R,2S)-
CID 10856631
1-[2-[(2R,6S)-6-phenyloxan-2-yl]ethyl]pyrrolidine
CID 164609782
1-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]pyrrolidine
CID 164620796
(4S,5R)-2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine
CID 44455605
2-Pyrrolidineethanol, 1-methyl-alpha-(3-methylphenyl)-, (R*,S*)-
CID 3054352
1-(3-Methylphenyl)-2-(1-methylpyrrolidin-2-yl)ethan-1-ol
CID 3054353
2-Pyrrolidineethanol, 1-methyl-alpha-(3-methylphenyl)-
CID 3054355
2,2,6,6-Tetramethyl-1-(1-phenylethoxy)piperidine
CID 4172562
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, erythro-
CID 11830572

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium?
The IUPAC name of (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium (CID 134856200) is (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium.
What is the SMILES notation for (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium?
The canonical SMILES for (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium is C=CCC[N@@+]1(C)O[C@H](c2ccccc2)C[C@@H]1C=C.
What is the InChIKey of (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium?
The InChIKey is FBYFNYIWFOYJIK-YESZJQIVSA-N. The full InChI is InChI=1S/C16H22NO/c1-4-6-12-17(3)15(5-2)13-16(18-17)14-10-8-7-9-11-14/h4-5,7-11,15-16H,1-2,6,12-13H2,3H3/q+1/t15-,16-,17+/m0/s1.
What are the key properties of (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium?
(2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium has a molecular weight of 244.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-but-3-enyl-3-ethenyl-2-methyl-5-phenyl-1,2-oxazolidin-2-ium is sourced from PubChem (CID 134856200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).