(3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C13H26BN3O4 — CID 57331394

IUPAC(3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1CCCC1N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H26BN3O4/c15-10-4-1-5-11(10)17-7-9(3-2-6-14(20)21)13(16,8-17)12(18)19/h9-11,20-21H,1-8,15-16H2,(H,18,19)/t9-,10?,11?,13-/m0/s1
InChIKeyOZRYRXLHUXBIMR-YUVKLTJASA-N
MW299.18 g/mol
LogP-1.17
Rot. Bonds6

About (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331394) has the molecular formula C13H26BN3O4 and a molecular weight of 299.18 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID57331394
Molecular FormulaC13H26BN3O4
Molecular Weight299.18 g/mol
Exact Mass299.20
IUPAC Name(3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1CCCC1N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H26BN3O4/c15-10-4-1-5-11(10)17-7-9(3-2-6-14(20)21)13(16,8-17)12(18)19/h9-11,20-21H,1-8,15-16H2,(H,18,19)/t9-,10?,11?,13-/m0/s1
InChIKeyOZRYRXLHUXBIMR-YUVKLTJASA-N
XLogP-1.17
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 57331394) is (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC1CCCC1N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OZRYRXLHUXBIMR-YUVKLTJASA-N. The full InChI is InChI=1S/C13H26BN3O4/c15-10-4-1-5-11(10)17-7-9(3-2-6-14(20)21)13(16,8-17)12(18)19/h9-11,20-21H,1-8,15-16H2,(H,18,19)/t9-,10?,11?,13-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.18 g/mol, XLogP of -1.17, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).