[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate

C11H18F3NO3 — CID 102222871

IUPAC[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)C(C)(C)COC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-5-6-15-8(16)10(2,3)7-18-9(17)11(12,13)14/h4-7H2,1-3H3,(H,15,16)
InChIKeyJQKNXOOCIVYCTE-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.03
Rot. Bonds6

About [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate

[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate (PubChem CID 102222871) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
PubChem CID102222871
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)C(C)(C)COC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-5-6-15-8(16)10(2,3)7-18-9(17)11(12,13)14/h4-7H2,1-3H3,(H,15,16)
InChIKeyJQKNXOOCIVYCTE-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
[3-(Tert-butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 162398940
[3-(Cyclobutylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 162398941
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
Propanoic acid, 2-methyl-3-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 549987
But-2-yl N-trifluoroacetyl-2,2-dimethyl-3-aminopropanoate
CID 560306
N-(Heptafluorobutyryl)-beta-alanine, propyl ester
CID 622693
1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-methyl-2-(propan-2-ylcarbamoyl)propanedioate
CID 10968555
1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate
CID 101199258

Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate (CID 102222871) is [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate is CCCCNC(=O)C(C)(C)COC(=O)C(F)(F)F.
What is the InChIKey of [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate?
The InChIKey is JQKNXOOCIVYCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-5-6-15-8(16)10(2,3)7-18-9(17)11(12,13)14/h4-7H2,1-3H3,(H,15,16).
What are the key properties of [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate?
[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate 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 [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102222871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).