tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate

C12H16F3N3O2 — CID 142754703

IUPACtert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCC(C)(C)OC(=O)CC(N)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-9(19)4-8(16)7-5-17-10(18-6-7)12(13,14)15/h5-6,8H,4,16H2,1-3H3
InChIKeyHGJBGVBANOPCJN-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate

tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate (PubChem CID 142754703) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
PubChem CID142754703
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nametert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCC(C)(C)OC(=O)CC(N)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-9(19)4-8(16)7-5-17-10(18-6-7)12(13,14)15/h5-6,8H,4,16H2,1-3H3
InChIKeyHGJBGVBANOPCJN-UHFFFAOYSA-N
XLogP2.23
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The IUPAC name of tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate (CID 142754703) is tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate is CC(C)(C)OC(=O)CC(N)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The InChIKey is HGJBGVBANOPCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)20-9(19)4-8(16)7-5-17-10(18-6-7)12(13,14)15/h5-6,8H,4,16H2,1-3H3.
What are the key properties of tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate has a molecular weight of 291.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate is sourced from PubChem (CID 142754703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).