dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate

C21H28N2O5 — CID 15497314

IUPACdimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2C)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C21H28N2O5/c1-12(2)22(13(3)4)23-18(15-11-9-8-10-14(15)5)16(20(25)27-6)17(19(23)24)21(26)28-7/h8-13,18H,1-7H3
InChIKeyVRROAMOTFZQOHB-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.55
Rot. Bonds6

About dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate

dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate (PubChem CID 15497314) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
PubChem CID15497314
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namedimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2C)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C21H28N2O5/c1-12(2)22(13(3)4)23-18(15-11-9-8-10-14(15)5)16(20(25)27-6)17(19(23)24)21(26)28-7/h8-13,18H,1-7H3
InChIKeyVRROAMOTFZQOHB-UHFFFAOYSA-N
XLogP2.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
CID 11362724
dimethyl 2-(2-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 11200664
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
CID 12060406
Dimethyl 1-butyl-2-oxo-4,6-diphenylpyridine-3,5-dicarboxylate
CID 12316481
Dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 12522455
Trimethyl 2-phenyl-2,5-dihydropyrrole-1,3,4-tricarboxylate
CID 13585037
dimethyl 2-(4-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497312
dimethyl 1-[di(propan-2-yl)amino]-2-(4-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497313
dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 101201086
diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
CID 102310511
diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
CID 102310523
Trimethyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10,11-tricarboxylate
CID 134869407

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate (CID 15497314) is dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2C)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is VRROAMOTFZQOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-12(2)22(13(3)4)23-18(15-11-9-8-10-14(15)5)16(20(25)27-6)17(19(23)24)21(26)28-7/h8-13,18H,1-7H3.
What are the key properties of dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate?
dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 15497314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).