methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate

C20H22BN3O5 — CID 168549504

IUPACmethyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C=O
InChIInChI=1S/C20H22BN3O5/c1-19(2)20(3,4)29-21(28-19)14-6-7-15(12(8-14)11-25)24-10-13(9-22)16(23)17(24)18(26)27-5/h6-8,10-11H,23H2,1-5H3
InChIKeyOPOGKHIRQCYKRU-UHFFFAOYSA-N
MW395.22 g/mol
LogP1.83
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168549504) has the molecular formula C20H22BN3O5 and a molecular weight of 395.22 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168549504
Molecular FormulaC20H22BN3O5
Molecular Weight395.22 g/mol
Exact Mass395.17
IUPAC Namemethyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C=O
InChIInChI=1S/C20H22BN3O5/c1-19(2)20(3,4)29-21(28-19)14-6-7-15(12(8-14)11-25)24-10-13(9-22)16(23)17(24)18(26)27-5/h6-8,10-11H,23H2,1-5H3
InChIKeyOPOGKHIRQCYKRU-UHFFFAOYSA-N
XLogP1.83
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168547783
methyl 3-amino-4-cyano-1-[2-methyl-6-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168546504
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate
CID 168548933
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate (CID 168549504) is methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C=O.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is OPOGKHIRQCYKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN3O5/c1-19(2)20(3,4)29-21(28-19)14-6-7-15(12(8-14)11-25)24-10-13(9-22)16(23)17(24)18(26)27-5/h6-8,10-11H,23H2,1-5H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 395.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).