methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate

C17H22N2O5 — CID 102595199

IUPACmethyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)NC(=O)[C@@H]2CN(C)O[C@@]21C
InChIInChI=1S/C17H22N2O5/c1-16-13(9-19(2)24-16)14(20)18-17(16,15(21)22-3)11-23-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-,16-,17-/m0/s1
InChIKeyHMPVASGZOOZZJG-JQFCIGGWSA-N
MW334.37 g/mol
LogP0.50
Rot. Bonds5

About methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate

methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate (PubChem CID 102595199) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate
PubChem CID102595199
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)NC(=O)[C@@H]2CN(C)O[C@@]21C
InChIInChI=1S/C17H22N2O5/c1-16-13(9-19(2)24-16)14(20)18-17(16,15(21)22-3)11-23-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-,16-,17-/m0/s1
InChIKeyHMPVASGZOOZZJG-JQFCIGGWSA-N
XLogP0.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate (CID 102595199) is methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate is COC(=O)[C@]1(COCc2ccccc2)NC(=O)[C@@H]2CN(C)O[C@@]21C.
What is the InChIKey of methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate?
The InChIKey is HMPVASGZOOZZJG-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-16-13(9-19(2)24-16)14(20)18-17(16,15(21)22-3)11-23-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-,16-,17-/m0/s1.
What are the key properties of methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate?
methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate is sourced from PubChem (CID 102595199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).