methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C20H17N3O8 — CID 139255347

IUPACmethyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2CO[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H17N3O8/c1-30-19(25)20(15-8-7-13(22(26)27)9-16(15)23(28)29)10-14-11-31-17(21(14)18(20)24)12-5-3-2-4-6-12/h2-9,14,17H,10-11H2,1H3/t14-,17+,20+/m1/s1
InChIKeyVTQXTXQFMFTGSG-LIVBEALHSA-N
MW427.37 g/mol
LogP2.24
Rot. Bonds5

About methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 139255347) has the molecular formula C20H17N3O8 and a molecular weight of 427.37 g/mol. Its IUPAC name is methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID139255347
Molecular FormulaC20H17N3O8
Molecular Weight427.37 g/mol
Exact Mass427.10
IUPAC Namemethyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2CO[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H17N3O8/c1-30-19(25)20(15-8-7-13(22(26)27)9-16(15)23(28)29)10-14-11-31-17(21(14)18(20)24)12-5-3-2-4-6-12/h2-9,14,17H,10-11H2,1H3/t14-,17+,20+/m1/s1
InChIKeyVTQXTXQFMFTGSG-LIVBEALHSA-N
XLogP2.24
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.24
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'}

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Related Compounds

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
methyl (3R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 58011495
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
methyl (3R,5R)-2-methyl-5-(2-nitrophenyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 24757626
methyl (3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97170203
ethyl (3R,6R,7aS)-5-oxo-6-phenacyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602292
(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione
CID 50994395
ethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101390996
methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 15206076
(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one
CID 146030844
methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
CID 102257815
1-(2,4-dinitrophenyl)-4-phenylazetidin-2-one
CID 102076312

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 139255347) is methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is COC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2CO[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is VTQXTXQFMFTGSG-LIVBEALHSA-N. The full InChI is InChI=1S/C20H17N3O8/c1-30-19(25)20(15-8-7-13(22(26)27)9-16(15)23(28)29)10-14-11-31-17(21(14)18(20)24)12-5-3-2-4-6-12/h2-9,14,17H,10-11H2,1H3/t14-,17+,20+/m1/s1.
What are the key properties of methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 427.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 139255347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).