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

C18H30F3NO5 — CID 162409356

IUPAC8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
SMILESCOC(=O)C[C@@H](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)/t12-/m1/s1
InChIKeyCGJRLPIOEVYABT-GFCCVEGCSA-N
MW397.43 g/mol
LogP3.38
Rot. Bonds9

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

8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate (PubChem CID 162409356) 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 (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
PubChem CID162409356
Molecular FormulaC18H30F3NO5
Molecular Weight397.43 g/mol
Exact Mass397.21
IUPAC Name8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
SMILESCOC(=O)C[C@@H](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)/t12-/m1/s1
InChIKeyCGJRLPIOEVYABT-GFCCVEGCSA-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

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

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Related Compounds

Methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 132600122
Methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate
CID 134849546
Ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 134861886
Ethyl 5-ethyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162407666
Ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408954
Ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
ethyl 4-[(1S,2S)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohexyl]butanoate
CID 178327153
Methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate
CID 90331995
Methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate
CID 71586021
8-O-tert-butyl 1-O-methyl 5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
CID 132600124
tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 132600125
Tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
CID 132600126

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate (CID 162409356) is 8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate is COC(=O)C[C@@H](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 (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate?
The InChIKey is CGJRLPIOEVYABT-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of 8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate?
8-O-tert-butyl 1-O-methyl (3S)-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 (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate is sourced from PubChem (CID 162409356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).