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

C9H14F3NO3 — CID 587680

IUPACbutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCC(C)OC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-4-6(2)16-7(14)5-13(3)8(15)9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyXBFKDRKPDMBBPK-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.35
Rot. Bonds4

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

butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 587680) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID587680
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namebutan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCC(C)OC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-4-6(2)16-7(14)5-13(3)8(15)9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyXBFKDRKPDMBBPK-UHFFFAOYSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
2-(Isopropyl(trifluoroacetyl)amino)ethyl trifluoroacetate
CID 91712837
Sarcosine, n-pentafluoropropionyl-, isobutyl ester
CID 91730512
Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
Sarcosine, n-heptafluorobutyryl-, propyl ester
CID 91737613
Sarcosine, n-heptafluorobutyryl-, ethyl ester
CID 91737617
Glycine, N-(trifluoroacetyl)-, 1-methylbutyl ester
CID 539388
Glycine, N-methyl-N-(trifluoroacetyl)-, 1-methylpentyl ester
CID 539674
Hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 539678
Glycine, N-pentafluoropropanoyl-, isopropyl ester
CID 540148
Glycine, N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 546365
Glycine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587635

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 587680) is butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is CCC(C)OC(=O)CN(C)C(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is XBFKDRKPDMBBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-4-6(2)16-7(14)5-13(3)8(15)9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 241.21 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 587680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).