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

C10H22BN3O4 — CID 57331437

IUPAC(3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C10H22BN3O4/c12-4-5-14-6-8(2-1-3-11(17)18)10(13,7-14)9(15)16/h8,17-18H,1-7,12-13H2,(H,15,16)/t8-,10-/m0/s1
InChIKeyMAOUJIKKNWGDEJ-WPRPVWTQSA-N
MW259.11 g/mol
LogP-2.09
Rot. Bonds7

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

(3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331437) has the molecular formula C10H22BN3O4 and a molecular weight of 259.11 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID57331437
Molecular FormulaC10H22BN3O4
Molecular Weight259.11 g/mol
Exact Mass259.17
IUPAC Name(3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C10H22BN3O4/c12-4-5-14-6-8(2-1-3-11(17)18)10(13,7-14)9(15)16/h8,17-18H,1-7,12-13H2,(H,15,16)/t8-,10-/m0/s1
InChIKeyMAOUJIKKNWGDEJ-WPRPVWTQSA-N
XLogP-2.09
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 5-2.09
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-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 57331437) is (3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NCCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MAOUJIKKNWGDEJ-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H22BN3O4/c12-4-5-14-6-8(2-1-3-11(17)18)10(13,7-14)9(15)16/h8,17-18H,1-7,12-13H2,(H,15,16)/t8-,10-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 259.11 g/mol, XLogP of -2.09, 7 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-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).