ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate

C11H19F3N2O3 — CID 541884

IUPACethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(NC(C)CC)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-5-7(3)15-10(11(12,13)14,16-8(4)17)9(18)19-6-2/h7,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyCHNNIWAHOUNMQU-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.33
Rot. Bonds6

About ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate

ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate (PubChem CID 541884) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate
PubChem CID541884
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(NC(C)CC)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-5-7(3)15-10(11(12,13)14,16-8(4)17)9(18)19-6-2/h7,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyCHNNIWAHOUNMQU-UHFFFAOYSA-N
XLogP1.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate (CID 541884) is ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(C)=O)(NC(C)CC)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate?
The InChIKey is CHNNIWAHOUNMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-5-7(3)15-10(11(12,13)14,16-8(4)17)9(18)19-6-2/h7,15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate?
ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate has a molecular weight of 284.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 541884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).