tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate

C17H18N2O3 — CID 69487357

IUPACtert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(-c2ncccn2)c1
InChIInChI=1S/C17H18N2O3/c1-17(2,3)22-15(21)11-14(20)12-6-4-7-13(10-12)16-18-8-5-9-19-16/h4-10H,11H2,1-3H3
InChIKeyXTWPYJCVFMLTLG-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate

tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate (PubChem CID 69487357) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate
PubChem CID69487357
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nametert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(-c2ncccn2)c1
InChIInChI=1S/C17H18N2O3/c1-17(2,3)22-15(21)11-14(20)12-6-4-7-13(10-12)16-18-8-5-9-19-16/h4-10H,11H2,1-3H3
InChIKeyXTWPYJCVFMLTLG-UHFFFAOYSA-N
XLogP3.06
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate?
The IUPAC name of tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate (CID 69487357) is tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate.
What is the SMILES notation for tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate?
The canonical SMILES for tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate is CC(C)(C)OC(=O)CC(=O)c1cccc(-c2ncccn2)c1.
What is the InChIKey of tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate?
The InChIKey is XTWPYJCVFMLTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-17(2,3)22-15(21)11-14(20)12-6-4-7-13(10-12)16-18-8-5-9-19-16/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate?
tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate has a molecular weight of 298.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate is sourced from PubChem (CID 69487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).