ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate

C19H24N2O3 — CID 124976946

IUPACethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1
InChIInChI=1S/C19H24N2O3/c1-3-24-17(23)14-10-12-8-9-18(14,2)11-19(12)20-15-7-5-4-6-13(15)16(22)21-19/h4-7,12,14,20H,3,8-11H2,1-2H3,(H,21,22)/t12-,14+,18+,19+/m1/s1
InChIKeyLIZDKHFBLPXKBI-GPDMMJAESA-N
MW328.41 g/mol
LogP2.93
Rot. Bonds2

About ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate

ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate (PubChem CID 124976946) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
PubChem CID124976946
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1
InChIInChI=1S/C19H24N2O3/c1-3-24-17(23)14-10-12-8-9-18(14,2)11-19(12)20-15-7-5-4-6-13(15)16(22)21-19/h4-7,12,14,20H,3,8-11H2,1-2H3,(H,21,22)/t12-,14+,18+,19+/m1/s1
InChIKeyLIZDKHFBLPXKBI-GPDMMJAESA-N
XLogP2.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The IUPAC name of ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate (CID 124976946) is ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate.
What is the SMILES notation for ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The canonical SMILES for ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate is CCOC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1.
What is the InChIKey of ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The InChIKey is LIZDKHFBLPXKBI-GPDMMJAESA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-24-17(23)14-10-12-8-9-18(14,2)11-19(12)20-15-7-5-4-6-13(15)16(22)21-19/h4-7,12,14,20H,3,8-11H2,1-2H3,(H,21,22)/t12-,14+,18+,19+/m1/s1.
What are the key properties of ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate is sourced from PubChem (CID 124976946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).