(2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate

C9H8F3NO4 — CID 139895777

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate
SMILESC[C@H](C(=O)OC(=O)C(F)(F)F)c1ccoc1N
InChIInChI=1S/C9H8F3NO4/c1-4(5-2-3-16-6(5)13)7(14)17-8(15)9(10,11)12/h2-4H,13H2,1H3/t4-/m0/s1
InChIKeyRXJRUTQBGNTDNE-BYPYZUCNSA-N
MW251.16 g/mol
LogP1.60
Rot. Bonds2

About (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate

(2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate (PubChem CID 139895777) has the molecular formula C9H8F3NO4 and a molecular weight of 251.16 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate
PubChem CID139895777
Molecular FormulaC9H8F3NO4
Molecular Weight251.16 g/mol
Exact Mass251.04
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate
SMILESC[C@H](C(=O)OC(=O)C(F)(F)F)c1ccoc1N
InChIInChI=1S/C9H8F3NO4/c1-4(5-2-3-16-6(5)13)7(14)17-8(15)9(10,11)12/h2-4H,13H2,1H3/t4-/m0/s1
InChIKeyRXJRUTQBGNTDNE-BYPYZUCNSA-N
XLogP1.60
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate (CID 139895777) is (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate is C[C@H](C(=O)OC(=O)C(F)(F)F)c1ccoc1N.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate?
The InChIKey is RXJRUTQBGNTDNE-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H8F3NO4/c1-4(5-2-3-16-6(5)13)7(14)17-8(15)9(10,11)12/h2-4H,13H2,1H3/t4-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate?
(2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate has a molecular weight of 251.16 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-(2-aminofuran-3-yl)propanoate is sourced from PubChem (CID 139895777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).