tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate

C10H14F3NO3 — CID 15239202

IUPACtert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CC(F)=C(F)F
InChIInChI=1S/C10H14F3NO3/c1-10(2,3)17-8(16)5-14-7(15)4-6(11)9(12)13/h4-5H2,1-3H3,(H,14,15)
InChIKeyOVXGVSJTMJFKAG-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate

tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate (PubChem CID 15239202) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate
PubChem CID15239202
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Nametert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CC(F)=C(F)F
InChIInChI=1S/C10H14F3NO3/c1-10(2,3)17-8(16)5-14-7(15)4-6(11)9(12)13/h4-5H2,1-3H3,(H,14,15)
InChIKeyOVXGVSJTMJFKAG-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate?
The IUPAC name of tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate (CID 15239202) is tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate.
What is the SMILES notation for tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate?
The canonical SMILES for tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate is CC(C)(C)OC(=O)CNC(=O)CC(F)=C(F)F.
What is the InChIKey of tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate?
The InChIKey is OVXGVSJTMJFKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-10(2,3)17-8(16)5-14-7(15)4-6(11)9(12)13/h4-5H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate?
tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate has a molecular weight of 253.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4,4-trifluorobut-3-enoylamino)acetate is sourced from PubChem (CID 15239202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).