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

C19H25BN2O4 — CID 67052952

IUPACethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)ccn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H25BN2O4/c1-6-24-17(23)16-15(21)11-12-22(16)14-9-7-13(8-10-14)20-25-18(2,3)19(4,5)26-20/h7-12H,6,21H2,1-5H3
InChIKeyNZKLYLOOKDYSDW-UHFFFAOYSA-N
MW356.23 g/mol
LogP2.54
Rot. Bonds4

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

ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 67052952) has the molecular formula C19H25BN2O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
PubChem CID67052952
Molecular FormulaC19H25BN2O4
Molecular Weight356.23 g/mol
Exact Mass356.19
IUPAC Nameethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)ccn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H25BN2O4/c1-6-24-17(23)16-15(21)11-12-22(16)14-9-7-13(8-10-14)20-25-18(2,3)19(4,5)26-20/h7-12H,6,21H2,1-5H3
InChIKeyNZKLYLOOKDYSDW-UHFFFAOYSA-N
XLogP2.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate (CID 67052952) is ethyl 3-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-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(N)ccn1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is NZKLYLOOKDYSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O4/c1-6-24-17(23)16-15(21)11-12-22(16)14-9-7-13(8-10-14)20-25-18(2,3)19(4,5)26-20/h7-12H,6,21H2,1-5H3.
What are the key properties of ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate?
ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 356.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 67052952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).