methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate

C22H20N2O5 — CID 132532763

IUPACmethyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)n2c1C(c1ccc([N+](=O)[O-])cc1)OCC2
InChIInChI=1S/C22H20N2O5/c1-28-22(25)19-14-18(13-15-5-3-2-4-6-15)23-11-12-29-21(20(19)23)16-7-9-17(10-8-16)24(26)27/h2-10,14,21H,11-13H2,1H3
InChIKeyVFDDOYMGGBINSC-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.89
Rot. Bonds5

About methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate

methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 132532763) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID132532763
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namemethyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)n2c1C(c1ccc([N+](=O)[O-])cc1)OCC2
InChIInChI=1S/C22H20N2O5/c1-28-22(25)19-14-18(13-15-5-3-2-4-6-15)23-11-12-29-21(20(19)23)16-7-9-17(10-8-16)24(26)27/h2-10,14,21H,11-13H2,1H3
InChIKeyVFDDOYMGGBINSC-UHFFFAOYSA-N
XLogP3.89
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Related Compounds

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CID 47054358
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1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
2-methoxycarbonyl-5-nitrobenzoic acid
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methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
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methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate
CID 53343310
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate
CID 135393790

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate (CID 132532763) is methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate is COC(=O)c1cc(Cc2ccccc2)n2c1C(c1ccc([N+](=O)[O-])cc1)OCC2.
What is the InChIKey of methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is VFDDOYMGGBINSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-28-22(25)19-14-18(13-15-5-3-2-4-6-15)23-11-12-29-21(20(19)23)16-7-9-17(10-8-16)24(26)27/h2-10,14,21H,11-13H2,1H3.
What are the key properties of methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate?
methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 132532763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).