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

C9H14F3NO3 — CID 22213542

IUPAC[(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC[C@H](C)OC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-6(2)16-7(14)4-5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)/t6-/m0/s1
InChIKeyRBYHMABTIWHOOD-LURJTMIESA-N
MW241.21 g/mol
LogP1.40
Rot. Bonds5

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

[(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 22213542) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID22213542
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name[(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC[C@H](C)OC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-6(2)16-7(14)4-5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)/t6-/m0/s1
InChIKeyRBYHMABTIWHOOD-LURJTMIESA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 22213542) is [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate is CC[C@H](C)OC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is RBYHMABTIWHOOD-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-3-6(2)16-7(14)4-5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)/t6-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
[(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 241.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 22213542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).