2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate

C15H13F3N2O3 — CID 137316260

IUPAC2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate
SMILESC=C(C(C)=O)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3N2O3/c1-9(10(2)21)12(11-6-4-3-5-7-11)13(20-19)14(22)23-8-15(16,17)18/h3-7,12H,1,8H2,2H3/t12-/m1/s1
InChIKeyXJUXSKRSPBMKQA-GFCCVEGCSA-N
MW326.27 g/mol
LogP2.69
Rot. Bonds6

About 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate

2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate (PubChem CID 137316260) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate
PubChem CID137316260
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate
SMILESC=C(C(C)=O)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3N2O3/c1-9(10(2)21)12(11-6-4-3-5-7-11)13(20-19)14(22)23-8-15(16,17)18/h3-7,12H,1,8H2,2H3/t12-/m1/s1
InChIKeyXJUXSKRSPBMKQA-GFCCVEGCSA-N
XLogP2.69
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate?
The IUPAC name of 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate (CID 137316260) is 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate is C=C(C(C)=O)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate?
The InChIKey is XJUXSKRSPBMKQA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-9(10(2)21)12(11-6-4-3-5-7-11)13(20-19)14(22)23-8-15(16,17)18/h3-7,12H,1,8H2,2H3/t12-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate?
2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate has a molecular weight of 326.27 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate is sourced from PubChem (CID 137316260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).