dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate

C17H17NO7 — CID 139197912

IUPACdimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)C(=O)OC[C@@H](C)N2O1
InChIInChI=1S/C17H17NO7/c1-10-9-24-16(21)17(11-7-5-4-6-8-11)12(14(19)22-2)13(15(20)23-3)25-18(10)17/h4-8,10H,9H2,1-3H3/t10-,17-/m1/s1
InChIKeyOIXIPIKKWWLELN-BMLIUANNSA-N
MW347.32 g/mol
LogP0.67
Rot. Bonds3

About dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate

dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate (PubChem CID 139197912) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate
PubChem CID139197912
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namedimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)C(=O)OC[C@@H](C)N2O1
InChIInChI=1S/C17H17NO7/c1-10-9-24-16(21)17(11-7-5-4-6-8-11)12(14(19)22-2)13(15(20)23-3)25-18(10)17/h4-8,10H,9H2,1-3H3/t10-,17-/m1/s1
InChIKeyOIXIPIKKWWLELN-BMLIUANNSA-N
XLogP0.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate with MolForge

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Related Compounds

diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
CID 11603339
2-O-ethyl 3-O,4-O-dimethyl (2S,5R)-1-benzyl-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101762840
diethyl 2-benzyl-3-phenyl-3-[(E)-2-phenylethenyl]-1,2-oxazole-4,5-dicarboxylate
CID 134846068
diethyl (4S,6S,8aS)-1-oxo-4-phenyl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxylate
CID 134865595
diethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134924172
ethyl (3S,4R,8aR)-1-oxo-4-phenyl-3-propan-2-yl-3,4,6,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-8-carboxylate
CID 134924526
dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 10741232
diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 100975169
diethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 100975170
diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 10916701
Dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate
CID 5231843
methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate
CID 10913235

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate?
The IUPAC name of dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate (CID 139197912) is dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)C(=O)OC[C@@H](C)N2O1.
What is the InChIKey of dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate?
The InChIKey is OIXIPIKKWWLELN-BMLIUANNSA-N. The full InChI is InChI=1S/C17H17NO7/c1-10-9-24-16(21)17(11-7-5-4-6-8-11)12(14(19)22-2)13(15(20)23-3)25-18(10)17/h4-8,10H,9H2,1-3H3/t10-,17-/m1/s1.
What are the key properties of dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate?
dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate has a molecular weight of 347.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate is sourced from PubChem (CID 139197912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).