butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C11H18F3NO3 — CID 544419

IUPACbutyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCOC(=O)C(CCC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-3-5-7-18-9(16)8(6-4-2)15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyYNCBJPDRQGQVFF-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds7

About butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate

butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 544419) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID544419
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCOC(=O)C(CCC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-3-5-7-18-9(16)8(6-4-2)15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyYNCBJPDRQGQVFF-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.18
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

N-Acetylnorvaline methyl ester
CID 150916
methyl (2R)-2-acetamidopentanoate
CID 11041195
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 544419) is butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCCCOC(=O)C(CCC)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is YNCBJPDRQGQVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-3-5-7-18-9(16)8(6-4-2)15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17).
What are the key properties of butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 269.26 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 544419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).