4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C8H16BNO4 — CID 77453645

IUPAC4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNCC1CCCB(O)O
InChIInChI=1S/C8H16BNO4/c11-8(12)7-5-10-4-6(7)2-1-3-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)
InChIKeyHZJGWNQSHHERKW-UHFFFAOYSA-N
MW201.03 g/mol
LogP-0.84
Rot. Bonds5

About 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 77453645) has the molecular formula C8H16BNO4 and a molecular weight of 201.03 g/mol. Its IUPAC name is 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID77453645
Molecular FormulaC8H16BNO4
Molecular Weight201.03 g/mol
Exact Mass201.12
IUPAC Name4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNCC1CCCB(O)O
InChIInChI=1S/C8H16BNO4/c11-8(12)7-5-10-4-6(7)2-1-3-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)
InChIKeyHZJGWNQSHHERKW-UHFFFAOYSA-N
XLogP-0.84
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 ≤ 5-0.84
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 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 77453645) is 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNCC1CCCB(O)O.
What is the InChIKey of 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HZJGWNQSHHERKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO4/c11-8(12)7-5-10-4-6(7)2-1-3-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12).
What are the key properties of 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 201.03 g/mol, XLogP of -0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 77453645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).