2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid

C10H18BNO4 — CID 90008821

IUPAC2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid
SMILESCCCC1CCN(C(=O)O)C1B1OCCO1
InChIInChI=1S/C10H18BNO4/c1-2-3-8-4-5-12(10(13)14)9(8)11-15-6-7-16-11/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyJAYVKZDHYKCIBC-UHFFFAOYSA-N
MW227.07 g/mol
LogP1.23
Rot. Bonds3

About 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid

2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid (PubChem CID 90008821) has the molecular formula C10H18BNO4 and a molecular weight of 227.07 g/mol. Its IUPAC name is 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid
PubChem CID90008821
Molecular FormulaC10H18BNO4
Molecular Weight227.07 g/mol
Exact Mass227.13
IUPAC Name2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid
SMILESCCCC1CCN(C(=O)O)C1B1OCCO1
InChIInChI=1S/C10H18BNO4/c1-2-3-8-4-5-12(10(13)14)9(8)11-15-6-7-16-11/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyJAYVKZDHYKCIBC-UHFFFAOYSA-N
XLogP1.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 51.23
H-Bond Donors ≤ 51
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 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid (CID 90008821) is 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid is CCCC1CCN(C(=O)O)C1B1OCCO1.
What is the InChIKey of 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid?
The InChIKey is JAYVKZDHYKCIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BNO4/c1-2-3-8-4-5-12(10(13)14)9(8)11-15-6-7-16-11/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid?
2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid has a molecular weight of 227.07 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,2-dioxaborolan-2-yl)-3-propylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90008821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).