butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate

C11H18F3NO3 — CID 560306

IUPACbutan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)C(C)(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-5-7(2)18-9(17)10(3,4)6-15-8(16)11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyYWUVZUQJCOASDR-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.03
Rot. Bonds5

About butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate

butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 560306) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID560306
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)C(C)(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-5-7(2)18-9(17)10(3,4)6-15-8(16)11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyYWUVZUQJCOASDR-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 3-{[(tert-butoxy)carbonyl]amino}-2,2-difluoropropanoate
CID 86222896
Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
[3-(Butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 102222871
beta-Alanine, trifluoroacetyl-isopropyl ester
CID 6430283
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
beta-Alanine, N-(trifluoroacetyl)-, 1-methylpentyl ester
CID 544420
beta-Alanine, N-(trifluoroacetyl)-, 1-methylbutyl ester
CID 544421
beta-Alanine, N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 544422

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 560306) is butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate is CCC(C)OC(=O)C(C)(C)CNC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is YWUVZUQJCOASDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-5-7(2)18-9(17)10(3,4)6-15-8(16)11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 269.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 560306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).