dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate

C15H24F3NO5 — CID 546646

IUPACdibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCCC(C)OC(=O)CC(C(=O)OC(C)CC)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C15H24F3NO5/c1-6-9(3)23-12(20)8-11(13(21)24-10(4)7-2)19(5)14(22)15(16,17)18/h9-11H,6-8H2,1-5H3
InChIKeyPDDRMXDHONTFQZ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.45
Rot. Bonds8

About dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate

dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate (PubChem CID 546646) has the molecular formula C15H24F3NO5 and a molecular weight of 355.35 g/mol. Its IUPAC name is dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate
PubChem CID546646
Molecular FormulaC15H24F3NO5
Molecular Weight355.35 g/mol
Exact Mass355.16
IUPAC Namedibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCCC(C)OC(=O)CC(C(=O)OC(C)CC)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C15H24F3NO5/c1-6-9(3)23-12(20)8-11(13(21)24-10(4)7-2)19(5)14(22)15(16,17)18/h9-11H,6-8H2,1-5H3
InChIKeyPDDRMXDHONTFQZ-UHFFFAOYSA-N
XLogP2.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate?
The IUPAC name of dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate (CID 546646) is dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate.
What is the SMILES notation for dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate?
The canonical SMILES for dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate is CCC(C)OC(=O)CC(C(=O)OC(C)CC)N(C)C(=O)C(F)(F)F.
What is the InChIKey of dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate?
The InChIKey is PDDRMXDHONTFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO5/c1-6-9(3)23-12(20)8-11(13(21)24-10(4)7-2)19(5)14(22)15(16,17)18/h9-11H,6-8H2,1-5H3.
What are the key properties of dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate?
dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate has a molecular weight of 355.35 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]butanedioate is sourced from PubChem (CID 546646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).