2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid

C13H22BNO4 — CID 175961804

IUPAC2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)OB(C=CC2CCCN2C(=O)O)OC1(C)C
InChIInChI=1S/C13H22BNO4/c1-12(2)13(3,4)19-14(18-12)8-7-10-6-5-9-15(10)11(16)17/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyPDBFBXKOUUPAIT-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.32
Rot. Bonds2

About 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid

2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid (PubChem CID 175961804) has the molecular formula C13H22BNO4 and a molecular weight of 267.13 g/mol. Its IUPAC name is 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid
PubChem CID175961804
Molecular FormulaC13H22BNO4
Molecular Weight267.13 g/mol
Exact Mass267.16
IUPAC Name2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)OB(C=CC2CCCN2C(=O)O)OC1(C)C
InChIInChI=1S/C13H22BNO4/c1-12(2)13(3,4)19-14(18-12)8-7-10-6-5-9-15(10)11(16)17/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyPDBFBXKOUUPAIT-UHFFFAOYSA-N
XLogP2.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid (CID 175961804) is 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid is CC1(C)OB(C=CC2CCCN2C(=O)O)OC1(C)C.
What is the InChIKey of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PDBFBXKOUUPAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO4/c1-12(2)13(3,4)19-14(18-12)8-7-10-6-5-9-15(10)11(16)17/h7-8,10H,5-6,9H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid?
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 267.13 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175961804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).