methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate

C16H19N3O4 — CID 134069534

IUPACmethyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
SMILESCOC(=O)CC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2
InChIInChI=1S/C16H19N3O4/c1-23-14(21)10-13(20)19-8-6-16(7-9-19)17-12-5-3-2-4-11(12)15(22)18-16/h2-5,17H,6-10H2,1H3,(H,18,22)
InChIKeyNAWLTVMOOQCWJR-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.72
Rot. Bonds2

About methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate

methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate (PubChem CID 134069534) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
PubChem CID134069534
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Namemethyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
SMILESCOC(=O)CC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2
InChIInChI=1S/C16H19N3O4/c1-23-14(21)10-13(20)19-8-6-16(7-9-19)17-12-5-3-2-4-11(12)15(22)18-16/h2-5,17H,6-10H2,1H3,(H,18,22)
InChIKeyNAWLTVMOOQCWJR-UHFFFAOYSA-N
XLogP0.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate?
The IUPAC name of methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate (CID 134069534) is methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate?
The canonical SMILES for methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate is COC(=O)CC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2.
What is the InChIKey of methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate?
The InChIKey is NAWLTVMOOQCWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-23-14(21)10-13(20)19-8-6-16(7-9-19)17-12-5-3-2-4-11(12)15(22)18-16/h2-5,17H,6-10H2,1H3,(H,18,22).
What are the key properties of methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate?
methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate has a molecular weight of 317.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate is sourced from PubChem (CID 134069534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).