ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate

C22H26BN3O5 — CID 67052931

IUPACethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC#N)ccn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H26BN3O5/c1-6-29-20(28)19-17(25-18(27)11-13-24)12-14-26(19)16-9-7-15(8-10-16)23-30-21(2,3)22(4,5)31-23/h7-10,12,14H,6,11H2,1-5H3,(H,25,27)
InChIKeyUGDBMTZGTXKKIS-UHFFFAOYSA-N
MW423.28 g/mol
LogP2.81
Rot. Bonds6

About ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate

ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 67052931) has the molecular formula C22H26BN3O5 and a molecular weight of 423.28 g/mol. Its IUPAC name is ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
PubChem CID67052931
Molecular FormulaC22H26BN3O5
Molecular Weight423.28 g/mol
Exact Mass423.20
IUPAC Nameethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC#N)ccn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H26BN3O5/c1-6-29-20(28)19-17(25-18(27)11-13-24)12-14-26(19)16-9-7-15(8-10-16)23-30-21(2,3)22(4,5)31-23/h7-10,12,14H,6,11H2,1-5H3,(H,25,27)
InChIKeyUGDBMTZGTXKKIS-UHFFFAOYSA-N
XLogP2.81
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 67052952
2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 168523812
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392325
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
CID 122149816
ethyl 9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carboxylate
CID 155761122
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[1,5-a]pyridine-3-carboxylate
CID 170634291

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate (CID 67052931) is ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)CC#N)ccn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is UGDBMTZGTXKKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN3O5/c1-6-29-20(28)19-17(25-18(27)11-13-24)12-14-26(19)16-9-7-15(8-10-16)23-30-21(2,3)22(4,5)31-23/h7-10,12,14H,6,11H2,1-5H3,(H,25,27).
What are the key properties of ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 423.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-cyanoacetyl)amino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 67052931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).