3-(3-boronopropyl)pyrrolidine-2-carboxylic acid

C8H16BNO4 — CID 155793328

IUPAC3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1NCCC1CCCB(O)O
InChIInChI=1S/C8H16BNO4/c11-8(12)7-6(3-5-10-7)2-1-4-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)
InChIKeyAMHQFAXDSRWEOU-UHFFFAOYSA-N
MW201.03 g/mol
LogP-0.70
Rot. Bonds5

About 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid

3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (PubChem CID 155793328) has the molecular formula C8H16BNO4 and a molecular weight of 201.03 g/mol. Its IUPAC name is 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
PubChem CID155793328
Molecular FormulaC8H16BNO4
Molecular Weight201.03 g/mol
Exact Mass201.12
IUPAC Name3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1NCCC1CCCB(O)O
InChIInChI=1S/C8H16BNO4/c11-8(12)7-6(3-5-10-7)2-1-4-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)
InChIKeyAMHQFAXDSRWEOU-UHFFFAOYSA-N
XLogP-0.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.03
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-boronopropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (CID 155793328) is 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is O=C(O)C1NCCC1CCCB(O)O.
What is the InChIKey of 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AMHQFAXDSRWEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO4/c11-8(12)7-6(3-5-10-7)2-1-4-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12).
What are the key properties of 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
3-(3-boronopropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 201.03 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155793328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).