(2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate

C7H8F3NO3 — CID 174720973

IUPAC(2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate
SMILES[H]/N=C/C[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-4(2-3-11)5(12)14-6(13)7(8,9)10/h3-4,11H,2H2,1H3/b11-3+/t4-/m1/s1
InChIKeyNOROBYADECCHQN-LQOSUDEYSA-N
MW211.14 g/mol
LogP1.29
Rot. Bonds3

About (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate

(2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate (PubChem CID 174720973) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate
PubChem CID174720973
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name(2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate
SMILES[H]/N=C/C[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-4(2-3-11)5(12)14-6(13)7(8,9)10/h3-4,11H,2H2,1H3/b11-3+/t4-/m1/s1
InChIKeyNOROBYADECCHQN-LQOSUDEYSA-N
XLogP1.29
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate (CID 174720973) is (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate is [H]/N=C/C[C@@H](C)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate?
The InChIKey is NOROBYADECCHQN-LQOSUDEYSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-4(2-3-11)5(12)14-6(13)7(8,9)10/h3-4,11H,2H2,1H3/b11-3+/t4-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate?
(2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate has a molecular weight of 211.14 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate is sourced from PubChem (CID 174720973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).