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

C16H22N2O3 — CID 116662774

IUPACtert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
SMILESCN1Cc2ccccc2N(CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)9-10-18-13-8-6-5-7-12(13)11-17(4)15(18)20/h5-8H,9-11H2,1-4H3
InChIKeyXYGSVXIDNNUUAE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.79
Rot. Bonds3

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

tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate (PubChem CID 116662774) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
PubChem CID116662774
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
SMILESCN1Cc2ccccc2N(CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)9-10-18-13-8-6-5-7-12(13)11-17(4)15(18)20/h5-8H,9-11H2,1-4H3
InChIKeyXYGSVXIDNNUUAE-UHFFFAOYSA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

tert-butyl 2-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
CID 82007425
1-(5-amino-4,4-dimethylpentyl)-3-methyl-4H-quinazolin-2-one
CID 82007450
1-(3-amino-2-hydroxypropyl)-3-methyl-4H-quinazolin-2-one
CID 82006279
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
methyl 3-(9H-acridin-10-yl)propanoate
CID 129155450
2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetaldehyde
CID 82009959
1-(3,3-diethoxypropyl)-3-methyl-4H-quinazolin-2-one
CID 82010171
tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
CID 170962043
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
1-(2-amino-3-methylpentyl)-3-methyl-4H-quinazolin-2-one
CID 82006387
1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one
CID 103065853
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 176986802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate (CID 116662774) is tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate is CN1Cc2ccccc2N(CCC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate?
The InChIKey is XYGSVXIDNNUUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)9-10-18-13-8-6-5-7-12(13)11-17(4)15(18)20/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate?
tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate has a molecular weight of 290.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate is sourced from PubChem (CID 116662774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).