6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate

C20H23N3O7 — CID 11292973

IUPAC6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate
SMILESCCOC(=O)NN1C(C)=C(C(=O)OCC)C2(C(=O)OC)N=C(c3ccccc3)OC12
InChIInChI=1S/C20H23N3O7/c1-5-28-16(24)14-12(3)23(22-19(26)29-6-2)17-20(14,18(25)27-4)21-15(30-17)13-10-8-7-9-11-13/h7-11,17H,5-6H2,1-4H3,(H,22,26)
InChIKeyIGRCRLNGHANYRY-UHFFFAOYSA-N
MW417.42 g/mol
LogP1.52
Rot. Bonds6

About 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate

6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate (PubChem CID 11292973) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate
PubChem CID11292973
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate
SMILESCCOC(=O)NN1C(C)=C(C(=O)OCC)C2(C(=O)OC)N=C(c3ccccc3)OC12
InChIInChI=1S/C20H23N3O7/c1-5-28-16(24)14-12(3)23(22-19(26)29-6-2)17-20(14,18(25)27-4)21-15(30-17)13-10-8-7-9-11-13/h7-11,17H,5-6H2,1-4H3,(H,22,26)
InChIKeyIGRCRLNGHANYRY-UHFFFAOYSA-N
XLogP1.52
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate with MolForge

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Related Compounds

methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl (4R,5S)-4-benzyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 10761738
methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 11784140
3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate
CID 101355084
methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 11832702
methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130327741
methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130360929
ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 46930891
methyl 2-hydroxy-1-(methoxycarbonylamino)-5-methyl-3,3-diphenyl-2H-pyrrole-4-carboxylate
CID 11036338
ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 46930693
methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 616232
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CID 10526860

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate?
The IUPAC name of 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate (CID 11292973) is 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate?
The canonical SMILES for 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate is CCOC(=O)NN1C(C)=C(C(=O)OCC)C2(C(=O)OC)N=C(c3ccccc3)OC12.
What is the InChIKey of 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate?
The InChIKey is IGRCRLNGHANYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-5-28-16(24)14-12(3)23(22-19(26)29-6-2)17-20(14,18(25)27-4)21-15(30-17)13-10-8-7-9-11-13/h7-11,17H,5-6H2,1-4H3,(H,22,26).
What are the key properties of 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate?
6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate has a molecular weight of 417.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 6a-O-methyl 4-(ethoxycarbonylamino)-5-methyl-2-phenyl-3aH-pyrrolo[3,2-d][1,3]oxazole-6,6a-dicarboxylate is sourced from PubChem (CID 11292973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).