1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate

C24H24F6O4 — CID 160875885

IUPAC1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H24F6O4/c1-11(6-19(31)34-24(3,4)5)23(32)33-12(2)20(13-7-15(25)21(29)16(26)8-13)14-9-17(27)22(30)18(28)10-14/h7-12,20H,6H2,1-5H3/t11-,12+/m1/s1
InChIKeySMJQMKKSHCAQTE-NEPJUHHUSA-N
MW490.44 g/mol
LogP5.95
Rot. Bonds7

About 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate

1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate (PubChem CID 160875885) has the molecular formula C24H24F6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
PubChem CID160875885
Molecular FormulaC24H24F6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC Name1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H24F6O4/c1-11(6-19(31)34-24(3,4)5)23(32)33-12(2)20(13-7-15(25)21(29)16(26)8-13)14-9-17(27)22(30)18(28)10-14/h7-12,20H,6H2,1-5H3/t11-,12+/m1/s1
InChIKeySMJQMKKSHCAQTE-NEPJUHHUSA-N
XLogP5.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 162196489
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161403303
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 159579157
4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate
CID 157368588
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
4-O-tert-butyl 1-O-[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-4,4-dimethylpentan-2-yl] (2R)-2-methylbutanedioate
CID 158845770

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate?
The IUPAC name of 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate (CID 160875885) is 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate.
What is the SMILES notation for 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate?
The canonical SMILES for 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate is C[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate?
The InChIKey is SMJQMKKSHCAQTE-NEPJUHHUSA-N. The full InChI is InChI=1S/C24H24F6O4/c1-11(6-19(31)34-24(3,4)5)23(32)33-12(2)20(13-7-15(25)21(29)16(26)8-13)14-9-17(27)22(30)18(28)10-14/h7-12,20H,6H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate?
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate has a molecular weight of 490.44 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate is sourced from PubChem (CID 160875885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).