1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate

C16H12F6N2O4 — CID 137316262

IUPAC1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
SMILESC=C(C(=O)OC)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F6N2O4/c1-8(13(25)27-2)11(9-3-5-10(6-4-9)16(20,21)22)12(24-23)14(26)28-7-15(17,18)19/h3-6,11H,1,7H2,2H3/t11-/m1/s1
InChIKeyFSHWDRQFXBWNLU-LLVKDONJSA-N
MW410.27 g/mol
LogP3.29
Rot. Bonds6

About 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate

1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate (PubChem CID 137316262) has the molecular formula C16H12F6N2O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
PubChem CID137316262
Molecular FormulaC16H12F6N2O4
Molecular Weight410.27 g/mol
Exact Mass410.07
IUPAC Name1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
SMILESC=C(C(=O)OC)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F6N2O4/c1-8(13(25)27-2)11(9-3-5-10(6-4-9)16(20,21)22)12(24-23)14(26)28-7-15(17,18)19/h3-6,11H,1,7H2,2H3/t11-/m1/s1
InChIKeyFSHWDRQFXBWNLU-LLVKDONJSA-N
XLogP3.29
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate
CID 137316260
1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate
CID 137316261
1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 162404650
Dimethyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53825180
Diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57007798
Dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate
CID 57134532
Methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate
CID 57154055
Bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57171126
Dimethyl 2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 89596747
1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 72701380
Ethyl 2-diazo-3,3-difluoro-4-phenylhex-5-enoate
CID 85265174
3-Tert-butyl 5-methyl 2,6-dimethyl-4-(4-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 91933314

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The IUPAC name of 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate (CID 137316262) is 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate is C=C(C(=O)OC)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The InChIKey is FSHWDRQFXBWNLU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H12F6N2O4/c1-8(13(25)27-2)11(9-3-5-10(6-4-9)16(20,21)22)12(24-23)14(26)28-7-15(17,18)19/h3-6,11H,1,7H2,2H3/t11-/m1/s1.
What are the key properties of 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate has a molecular weight of 410.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate is sourced from PubChem (CID 137316262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).