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

C15H24BNO4 — CID 170815919

IUPAC3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCc1cc(C)c(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)[nH]1
InChIInChI=1S/C15H24BNO4/c1-9-7-10(2)17-13(9)11(8-12(18)19)16-20-14(3,4)15(5,6)21-16/h7,11,17H,8H2,1-6H3,(H,18,19)
InChIKeyGNTPERBKINPZOB-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.82
Rot. Bonds4

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

3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815919) has the molecular formula C15H24BNO4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815919
Molecular FormulaC15H24BNO4
Molecular Weight293.17 g/mol
Exact Mass293.18
IUPAC Name3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCc1cc(C)c(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)[nH]1
InChIInChI=1S/C15H24BNO4/c1-9-7-10(2)17-13(9)11(8-12(18)19)16-20-14(3,4)15(5,6)21-16/h7,11,17H,8H2,1-6H3,(H,18,19)
InChIKeyGNTPERBKINPZOB-UHFFFAOYSA-N
XLogP2.82
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815919) is 3-(3,5-dimethyl-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-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is Cc1cc(C)c(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)[nH]1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is GNTPERBKINPZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO4/c1-9-7-10(2)17-13(9)11(8-12(18)19)16-20-14(3,4)15(5,6)21-16/h7,11,17H,8H2,1-6H3,(H,18,19).
What are the key properties of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 293.17 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).