tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate

C16H22N2O3 — CID 82007425

IUPACtert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1C(=O)N(C)Cc2ccccc21
InChIInChI=1S/C16H22N2O3/c1-11(14(19)21-16(2,3)4)18-13-9-7-6-8-12(13)10-17(5)15(18)20/h6-9,11H,10H2,1-5H3
InChIKeyFXGYHUKFTNKCJM-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate

tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate (PubChem CID 82007425) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
PubChem CID82007425
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1C(=O)N(C)Cc2ccccc21
InChIInChI=1S/C16H22N2O3/c1-11(14(19)21-16(2,3)4)18-13-9-7-6-8-12(13)10-17(5)15(18)20/h6-9,11H,10H2,1-5H3
InChIKeyFXGYHUKFTNKCJM-UHFFFAOYSA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate (CID 82007425) is tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate is CC(C(=O)OC(C)(C)C)N1C(=O)N(C)Cc2ccccc21.
What is the InChIKey of tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate?
The InChIKey is FXGYHUKFTNKCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(14(19)21-16(2,3)4)18-13-9-7-6-8-12(13)10-17(5)15(18)20/h6-9,11H,10H2,1-5H3.
What are the key properties of tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate?
tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate has a molecular weight of 290.36 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate is sourced from PubChem (CID 82007425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).