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

C9H14F3NO3 — CID 587682

IUPACbutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-4-5(2)16-7(14)6(3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyDVGFIXSVIBYSAG-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.40
Rot. Bonds4

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

butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 587682) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID587682
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namebutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-4-5(2)16-7(14)6(3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyDVGFIXSVIBYSAG-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(2,2,2-trifluoroacetamido)acetate
CID 580910
ethyl N-acetyl-l-alaninate
CID 11805045
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
N-Tfa-L-Alanine methyl ester
CID 14389996
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 54355926
2-Acetylaminopropionic acid ethyl ester
CID 11008202
Ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 382509

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 587682) is butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCC(C)OC(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is DVGFIXSVIBYSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-4-5(2)16-7(14)6(3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15).
What are the key properties of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 241.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 587682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).