butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate

C11H18F3NO3 — CID 544984

IUPACbutan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)C(C)CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-8(3)18-9(16)7(2)5-6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyQIEDLXKAECQZGV-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.03
Rot. Bonds6

About butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate

butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 544984) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID544984
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)C(C)CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-8(3)18-9(16)7(2)5-6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyQIEDLXKAECQZGV-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-((tert-butoxycarbonyl)amino)-2,2-difluorobutanoate
CID 11414473
Ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate
CID 164675139
Butanoic acid, 4-[(trifluoroacetyl)amino]-, butyl ester
CID 534737
Propanoic acid, 2-methyl-3-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 549987
But-2-yl N-trifluoroacetyl-2-methyl-3-aminobutanoate
CID 554193
But-2-yl N-trifluoroacetyl-2-ethyl-3-aminopropanoate
CID 558027
Butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 602653
But-2-yl N-trifluoroacetyl-3-methyl-4-aminobutanoate
CID 607179
Pentanoic acid, 4-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 607192
Butanoic acid, 4-(pentafluoropropionylamino)-, isopropyl ester
CID 615940
Propyl N-(heptafluorobutyryl)-gamma-aminobutyrate
CID 624678
Butanoic acid, 4-[(trifluoroacetyl)amino]-, 1-methylpropyl ester, (S)-
CID 22217613

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 544984) is butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate is CCC(C)OC(=O)C(C)CCNC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is QIEDLXKAECQZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-8(3)18-9(16)7(2)5-6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17).
What are the key properties of butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 269.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 544984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).