3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

C15H22BNO6 — CID 170815918

IUPAC3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCOC(=O)c1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)[nH]1
InChIInChI=1S/C15H22BNO6/c1-14(2)15(3,4)23-16(22-14)9(8-12(18)19)10-6-7-11(17-10)13(20)21-5/h6-7,9,17H,8H2,1-5H3,(H,18,19)
InChIKeyLGTJXWGSYJDQOD-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.99
Rot. Bonds5

About 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815918) has the molecular formula C15H22BNO6 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815918
Molecular FormulaC15H22BNO6
Molecular Weight323.15 g/mol
Exact Mass323.15
IUPAC Name3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCOC(=O)c1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)[nH]1
InChIInChI=1S/C15H22BNO6/c1-14(2)15(3,4)23-16(22-14)9(8-12(18)19)10-6-7-11(17-10)13(20)21-5/h6-7,9,17H,8H2,1-5H3,(H,18,19)
InChIKeyLGTJXWGSYJDQOD-UHFFFAOYSA-N
XLogP1.99
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815930
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815942
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815919
3-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815776
3-(6-oxo-1H-pyridin-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815962
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815892
3-(2,5-dimethylthiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816037

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815918) is 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is COC(=O)c1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)[nH]1.
What is the InChIKey of 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is LGTJXWGSYJDQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO6/c1-14(2)15(3,4)23-16(22-14)9(8-12(18)19)10-6-7-11(17-10)13(20)21-5/h6-7,9,17H,8H2,1-5H3,(H,18,19).
What are the key properties of 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 323.15 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).