methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate

C21H19N3O8 — CID 50994231

IUPACmethyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@]2(C)OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C21H19N3O8/c1-20-12-21(19(26)31-2,15-9-8-14(23(27)28)10-16(15)24(29)30)18(25)22(20)17(11-32-20)13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyJJJIQHVLKMNXAJ-YYWHXJBOSA-N
MW441.40 g/mol
LogP2.63
Rot. Bonds5

About methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate

methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate (PubChem CID 50994231) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
PubChem CID50994231
Molecular FormulaC21H19N3O8
Molecular Weight441.40 g/mol
Exact Mass441.12
IUPAC Namemethyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@]2(C)OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C21H19N3O8/c1-20-12-21(19(26)31-2,15-9-8-14(23(27)28)10-16(15)24(29)30)18(25)22(20)17(11-32-20)13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyJJJIQHVLKMNXAJ-YYWHXJBOSA-N
XLogP2.63
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]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 (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate (CID 50994231) is methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate is COC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@]2(C)OC[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate?
The InChIKey is JJJIQHVLKMNXAJ-YYWHXJBOSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-20-12-21(19(26)31-2,15-9-8-14(23(27)28)10-16(15)24(29)30)18(25)22(20)17(11-32-20)13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3/t17-,20-,21-/m0/s1.
What are the key properties of methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate?
methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate has a molecular weight of 441.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7aS)-6-(2,4-dinitrophenyl)-7a-methyl-5-oxo-3-phenyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 50994231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).