(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C8H17BN2O4 — CID 57331355

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChIInChI=1S/C8H17BN2O4/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14)15/h6,11,14-15H,1-5,10H2,(H,12,13)/t6-,8-/m0/s1
InChIKeyNDZPRHZISXYFRQ-XPUUQOCRSA-N
MW216.05 g/mol
LogP-1.76
Rot. Bonds5

About (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331355) has the molecular formula C8H17BN2O4 and a molecular weight of 216.05 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID57331355
Molecular FormulaC8H17BN2O4
Molecular Weight216.05 g/mol
Exact Mass216.13
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChIInChI=1S/C8H17BN2O4/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14)15/h6,11,14-15H,1-5,10H2,(H,12,13)/t6-,8-/m0/s1
InChIKeyNDZPRHZISXYFRQ-XPUUQOCRSA-N
XLogP-1.76
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 57331355) is (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NDZPRHZISXYFRQ-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H17BN2O4/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14)15/h6,11,14-15H,1-5,10H2,(H,12,13)/t6-,8-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 216.05 g/mol, XLogP of -1.76, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).