methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate

C20H26N2O4 — CID 16742438

IUPACmethyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2C(=O)N(Cc3ccccc3)C3(CCCCC3)N2O1
InChIInChI=1S/C20H26N2O4/c1-19(18(24)25-2)13-16-17(23)21(14-15-9-5-3-6-10-15)20(22(16)26-19)11-7-4-8-12-20/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyCAEYAPKLOUQNLZ-VQIMIIECSA-N
MW358.44 g/mol
LogP2.63
Rot. Bonds3

About methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate

methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate (PubChem CID 16742438) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate
PubChem CID16742438
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2C(=O)N(Cc3ccccc3)C3(CCCCC3)N2O1
InChIInChI=1S/C20H26N2O4/c1-19(18(24)25-2)13-16-17(23)21(14-15-9-5-3-6-10-15)20(22(16)26-19)11-7-4-8-12-20/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyCAEYAPKLOUQNLZ-VQIMIIECSA-N
XLogP2.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate?
The IUPAC name of methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate (CID 16742438) is methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate.
What is the SMILES notation for methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate?
The canonical SMILES for methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate is COC(=O)[C@@]1(C)C[C@@H]2C(=O)N(Cc3ccccc3)C3(CCCCC3)N2O1.
What is the InChIKey of methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate?
The InChIKey is CAEYAPKLOUQNLZ-VQIMIIECSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-19(18(24)25-2)13-16-17(23)21(14-15-9-5-3-6-10-15)20(22(16)26-19)11-7-4-8-12-20/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate?
methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate is sourced from PubChem (CID 16742438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).