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

C10H16F3NO3 — CID 549989

IUPACbutan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)CC(C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-7(3)17-8(15)5-6(2)14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyWJESWSDIUGMZGE-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds5

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

butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 549989) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID549989
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)CC(C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-7(3)17-8(15)5-6(2)14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyWJESWSDIUGMZGE-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Aspartic acid, trifluoroacetyl-isopropyl ester
CID 6430287
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-, butyl ester
CID 91735324
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
CID 135081051
ethyl (3S)-3-acetamidobutanoate
CID 10678795
Ctk4D9680
CID 11321237
Butanoic acid, 3-(acetylamino)-, ethyl ester
CID 11672745
Propan-2-yl 3-acetamidobutanoate
CID 22460006

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 549989) is butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate is CCC(C)OC(=O)CC(C)NC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is WJESWSDIUGMZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-4-7(3)17-8(15)5-6(2)14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16).
What are the key properties of butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate?
butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 549989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).