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

C20H26N2O5 — CID 12060406

IUPACdimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C20H26N2O5/c1-12(2)21(13(3)4)22-17(14-10-8-7-9-11-14)15(19(24)26-5)16(18(22)23)20(25)27-6/h7-13,17H,1-6H3
InChIKeyUIENCJDXMQIUTE-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.25
Rot. Bonds6

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

dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate (PubChem CID 12060406) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
PubChem CID12060406
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namedimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C20H26N2O5/c1-12(2)21(13(3)4)22-17(14-10-8-7-9-11-14)15(19(24)26-5)16(18(22)23)20(25)27-6/h7-13,17H,1-6H3
InChIKeyUIENCJDXMQIUTE-UHFFFAOYSA-N
XLogP2.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.25
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

methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745556
methyl 1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 49858586
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
CID 11362724
Ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72965972
Ethyl 2-(4-fluorophenyl)-1-methyl-6-oxo-2,5-dihydropyridine-3-carboxylate
CID 58128710
methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate
CID 121440880
methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate
CID 166907330
ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate
CID 6149617
dimethyl 2-(2-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 11200664
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate (CID 12060406) is dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is UIENCJDXMQIUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12(2)21(13(3)4)22-17(14-10-8-7-9-11-14)15(19(24)26-5)16(18(22)23)20(25)27-6/h7-13,17H,1-6H3.
What are the key properties of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate?
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.25, 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]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 12060406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).