(2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide

C16H20FNO3 — CID 11022728

IUPAC(2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide
SMILESC/C=C/C(=O)OC[C@@](F)(/C=[N+](\[O-])Cc1ccccc1)CC
InChIInChI=1S/C16H20FNO3/c1-3-8-15(19)21-13-16(17,4-2)12-18(20)11-14-9-6-5-7-10-14/h3,5-10,12H,4,11,13H2,1-2H3/b8-3+,18-12-/t16-/m0/s1
InChIKeyYEGWBKPIRZNSSH-JVYKMRFSSA-N
MW293.34 g/mol
LogP3.01
Rot. Bonds7

About (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide

(2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide (PubChem CID 11022728) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide
PubChem CID11022728
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide
SMILESC/C=C/C(=O)OC[C@@](F)(/C=[N+](\[O-])Cc1ccccc1)CC
InChIInChI=1S/C16H20FNO3/c1-3-8-15(19)21-13-16(17,4-2)12-18(20)11-14-9-6-5-7-10-14/h3,5-10,12H,4,11,13H2,1-2H3/b8-3+,18-12-/t16-/m0/s1
InChIKeyYEGWBKPIRZNSSH-JVYKMRFSSA-N
XLogP3.01
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-but-2-enoate
CID 5356259
2-phenylethyl (E)-but-2-enoate
CID 5354304
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate
CID 87791035
ethyl (E)-but-2-enoate;styrene
CID 174773304
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
dibenzyl-(2-ethoxy-2-oxoethylidene)azanium
CID 11315564
ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate
CID 177493092
3-[dibutoxy(phenyl)silyl]propyl but-2-enoate
CID 67842940
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
CID 139920306

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide?
The IUPAC name of (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide (CID 11022728) is (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide.
What is the SMILES notation for (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide?
The canonical SMILES for (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide is C/C=C/C(=O)OC[C@@](F)(/C=[N+](\[O-])Cc1ccccc1)CC.
What is the InChIKey of (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide?
The InChIKey is YEGWBKPIRZNSSH-JVYKMRFSSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-3-8-15(19)21-13-16(17,4-2)12-18(20)11-14-9-6-5-7-10-14/h3,5-10,12H,4,11,13H2,1-2H3/b8-3+,18-12-/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide?
(2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide has a molecular weight of 293.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide is sourced from PubChem (CID 11022728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).