(2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate

C13H11F3N4O3 — CID 172582813

IUPAC(2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate
SMILESCC1(C(=O)OC(=O)C(F)(F)F)CC(Nc2nccc(C#N)n2)C1
InChIInChI=1S/C13H11F3N4O3/c1-12(9(21)23-10(22)13(14,15)16)4-8(5-12)20-11-18-3-2-7(6-17)19-11/h2-3,8H,4-5H2,1H3,(H,18,19,20)
InChIKeyXSIPPRUROOHMKE-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.56
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate

(2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate (PubChem CID 172582813) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate
PubChem CID172582813
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name(2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate
SMILESCC1(C(=O)OC(=O)C(F)(F)F)CC(Nc2nccc(C#N)n2)C1
InChIInChI=1S/C13H11F3N4O3/c1-12(9(21)23-10(22)13(14,15)16)4-8(5-12)20-11-18-3-2-7(6-17)19-11/h2-3,8H,4-5H2,1H3,(H,18,19,20)
InChIKeyXSIPPRUROOHMKE-UHFFFAOYSA-N
XLogP1.56
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate (CID 172582813) is (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate is CC1(C(=O)OC(=O)C(F)(F)F)CC(Nc2nccc(C#N)n2)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate?
The InChIKey is XSIPPRUROOHMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-12(9(21)23-10(22)13(14,15)16)4-8(5-12)20-11-18-3-2-7(6-17)19-11/h2-3,8H,4-5H2,1H3,(H,18,19,20).
What are the key properties of (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate?
(2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate has a molecular weight of 328.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[(4-cyanopyrimidin-2-yl)amino]-1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 172582813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).