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

C8H12F3NO3 — CID 6430283

IUPACpropan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(2)15-6(13)3-4-12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeyJPHKRJVNMJIUJE-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds4

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

propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 6430283) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID6430283
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namepropan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(2)15-6(13)3-4-12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeyJPHKRJVNMJIUJE-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
3-Amino-1-propanol, N,O-di(pentafluoropropionyl)-
CID 91726860
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
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
CID 135081051
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
Putreanine, ethyl ester, bis(pentafluropropionyl)
CID 543740
beta-Alanine, N-(trifluoroacetyl)-, 1-methylpentyl ester
CID 544420
beta-Alanine, N-(trifluoroacetyl)-, 1-methylbutyl ester
CID 544421

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 6430283) is propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is CC(C)OC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is JPHKRJVNMJIUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(2)15-6(13)3-4-12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14).
What are the key properties of propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 6430283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).