tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate

C14H24F3NO3 — CID 132600126

IUPACtert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
SMILESCC(C)CC(CNC(=O)C(F)(F)F)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24F3NO3/c1-9(2)6-10(7-11(19)21-13(3,4)5)8-18-12(20)14(15,16)17/h9-10H,6-8H2,1-5H3,(H,18,20)
InChIKeyRVXCOLSTEHUANJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate

tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate (PubChem CID 132600126) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
PubChem CID132600126
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
SMILESCC(C)CC(CNC(=O)C(F)(F)F)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24F3NO3/c1-9(2)6-10(7-11(19)21-13(3,4)5)8-18-12(20)14(15,16)17/h9-10H,6-8H2,1-5H3,(H,18,20)
InChIKeyRVXCOLSTEHUANJ-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The IUPAC name of tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate (CID 132600126) is tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate.
What is the SMILES notation for tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The canonical SMILES for tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate is CC(C)CC(CNC(=O)C(F)(F)F)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The InChIKey is RVXCOLSTEHUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-9(2)6-10(7-11(19)21-13(3,4)5)8-18-12(20)14(15,16)17/h9-10H,6-8H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate has a molecular weight of 311.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate is sourced from PubChem (CID 132600126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).