tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid

C13H18F3N3O4 — CID 18949152

IUPACtert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CC(N)c1cncnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O2.C2HF3O2/c1-11(2,3)16-10(15)4-9(12)8-5-13-7-14-6-8;3-2(4,5)1(6)7/h5-7,9H,4,12H2,1-3H3;(H,6,7)
InChIKeyWGMOXWJSXFDNSG-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid

tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 18949152) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID18949152
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Nametert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CC(N)c1cncnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O2.C2HF3O2/c1-11(2,3)16-10(15)4-9(12)8-5-13-7-14-6-8;3-2(4,5)1(6)7/h5-7,9H,4,12H2,1-3H3;(H,6,7)
InChIKeyWGMOXWJSXFDNSG-UHFFFAOYSA-N
XLogP1.84
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid (CID 18949152) is tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CC(N)c1cncnc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is WGMOXWJSXFDNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C2HF3O2/c1-11(2,3)16-10(15)4-9(12)8-5-13-7-14-6-8;3-2(4,5)1(6)7/h5-7,9H,4,12H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid?
tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 337.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-pyrimidin-5-ylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18949152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).