ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate

C17H26BNO6 — CID 170816631

IUPACethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)c[nH]1
InChIInChI=1S/C17H26BNO6/c1-7-23-15(21)13-8-11(10-19-13)12(9-14(20)22-6)18-24-16(2,3)17(4,5)25-18/h8,10,12,19H,7,9H2,1-6H3
InChIKeyJRIJHFHBVYWGGQ-UHFFFAOYSA-N
MW351.21 g/mol
LogP2.47
Rot. Bonds6

About ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate

ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate (PubChem CID 170816631) has the molecular formula C17H26BNO6 and a molecular weight of 351.21 g/mol. Its IUPAC name is ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate
PubChem CID170816631
Molecular FormulaC17H26BNO6
Molecular Weight351.21 g/mol
Exact Mass351.19
IUPAC Nameethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)c[nH]1
InChIInChI=1S/C17H26BNO6/c1-7-23-15(21)13-8-11(10-19-13)12(9-14(20)22-6)18-24-16(2,3)17(4,5)25-18/h8,10,12,19H,7,9H2,1-6H3
InChIKeyJRIJHFHBVYWGGQ-UHFFFAOYSA-N
XLogP2.47
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816926
ethyl 3-(3,5-dichloro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816794
methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816587
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816724
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
ethyl 3-(3-fluoro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817018
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate (CID 170816631) is ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)c[nH]1.
What is the InChIKey of ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JRIJHFHBVYWGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO6/c1-7-23-15(21)13-8-11(10-19-13)12(9-14(20)22-6)18-24-16(2,3)17(4,5)25-18/h8,10,12,19H,7,9H2,1-6H3.
What are the key properties of ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate?
ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 351.21 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170816631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).