2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

C9H18BNO4 — CID 66832567

IUPAC2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(CCCCB(O)O)CCCN1
InChIInChI=1S/C9H18BNO4/c12-8(13)9(5-3-7-11-9)4-1-2-6-10(14)15/h11,14-15H,1-7H2,(H,12,13)
InChIKeyPUGJOOXDLAIKFA-UHFFFAOYSA-N
MW215.06 g/mol
LogP-0.16
Rot. Bonds6

About 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 66832567) has the molecular formula C9H18BNO4 and a molecular weight of 215.06 g/mol. Its IUPAC name is 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
PubChem CID66832567
Molecular FormulaC9H18BNO4
Molecular Weight215.06 g/mol
Exact Mass215.13
IUPAC Name2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(CCCCB(O)O)CCCN1
InChIInChI=1S/C9H18BNO4/c12-8(13)9(5-3-7-11-9)4-1-2-6-10(14)15/h11,14-15H,1-7H2,(H,12,13)
InChIKeyPUGJOOXDLAIKFA-UHFFFAOYSA-N
XLogP-0.16
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (CID 66832567) is 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is O=C(O)C1(CCCCB(O)O)CCCN1.
What is the InChIKey of 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PUGJOOXDLAIKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BNO4/c12-8(13)9(5-3-7-11-9)4-1-2-6-10(14)15/h11,14-15H,1-7H2,(H,12,13).
What are the key properties of 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
2-(4-boronobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 215.06 g/mol, XLogP of -0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66832567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).