8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate

C18H30F3NO5 — CID 132600124

IUPAC8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
SMILESCOC(=O)CC(CNC(=O)C(F)(F)F)CC(C)(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H30F3NO5/c1-16(2,3)27-13(23)7-8-17(4,5)10-12(9-14(24)26-6)11-22-15(25)18(19,20)21/h12H,7-11H2,1-6H3,(H,22,25)
InChIKeyCGJRLPIOEVYABT-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.38
Rot. Bonds9

About 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate

8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate (PubChem CID 132600124) has the molecular formula C18H30F3NO5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
PubChem CID132600124
Molecular FormulaC18H30F3NO5
Molecular Weight397.43 g/mol
Exact Mass397.21
IUPAC Name8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
SMILESCOC(=O)CC(CNC(=O)C(F)(F)F)CC(C)(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H30F3NO5/c1-16(2,3)27-13(23)7-8-17(4,5)10-12(9-14(24)26-6)11-22-15(25)18(19,20)21/h12H,7-11H2,1-6H3,(H,22,25)
InChIKeyCGJRLPIOEVYABT-UHFFFAOYSA-N
XLogP3.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate (CID 132600124) is 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate is COC(=O)CC(CNC(=O)C(F)(F)F)CC(C)(C)CCC(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate?
The InChIKey is CGJRLPIOEVYABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3NO5/c1-16(2,3)27-13(23)7-8-17(4,5)10-12(9-14(24)26-6)11-22-15(25)18(19,20)21/h12H,7-11H2,1-6H3,(H,22,25).
What are the key properties of 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate?
8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate has a molecular weight of 397.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate is sourced from PubChem (CID 132600124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).