(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide

C15H18FNO3 — CID 177418619

IUPAC(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide
SMILESC/C=C/C(=O)OC[C@@](C)(F)/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C15H18FNO3/c1-3-7-14(18)20-12-15(2,16)11-17(19)10-13-8-5-4-6-9-13/h3-9,11H,10,12H2,1-2H3/b7-3+,17-11-/t15-/m0/s1
InChIKeyNSNCXEOSDFHHSV-VNQGSNRNSA-N
MW279.31 g/mol
LogP2.62
Rot. Bonds6

About (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide

(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide (PubChem CID 177418619) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide.

Molecular Properties

Compound Name(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide
PubChem CID177418619
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide
SMILESC/C=C/C(=O)OC[C@@](C)(F)/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C15H18FNO3/c1-3-7-14(18)20-12-15(2,16)11-17(19)10-13-8-5-4-6-9-13/h3-9,11H,10,12H2,1-2H3/b7-3+,17-11-/t15-/m0/s1
InChIKeyNSNCXEOSDFHHSV-VNQGSNRNSA-N
XLogP2.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide?
The IUPAC name of (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide (CID 177418619) is (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide.
What is the SMILES notation for (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide?
The canonical SMILES for (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide is C/C=C/C(=O)OC[C@@](C)(F)/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide?
The InChIKey is NSNCXEOSDFHHSV-VNQGSNRNSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-7-14(18)20-12-15(2,16)11-17(19)10-13-8-5-4-6-9-13/h3-9,11H,10,12H2,1-2H3/b7-3+,17-11-/t15-/m0/s1.
What are the key properties of (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide?
(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide has a molecular weight of 279.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide is sourced from PubChem (CID 177418619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).