(3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C11H24BN3O4 — CID 155541393

IUPAC(3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESC[C@H](N)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H24BN3O4/c1-8(13)5-15-6-9(3-2-4-12(18)19)11(14,7-15)10(16)17/h8-9,18-19H,2-7,13-14H2,1H3,(H,16,17)/t8-,9-,11-/m0/s1
InChIKeyNRUYFUDQNNLGKO-QXEWZRGKSA-N
MW273.14 g/mol
LogP-1.70
Rot. Bonds7

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

(3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155541393) has the molecular formula C11H24BN3O4 and a molecular weight of 273.14 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID155541393
Molecular FormulaC11H24BN3O4
Molecular Weight273.14 g/mol
Exact Mass273.19
IUPAC Name(3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESC[C@H](N)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H24BN3O4/c1-8(13)5-15-6-9(3-2-4-12(18)19)11(14,7-15)10(16)17/h8-9,18-19H,2-7,13-14H2,1H3,(H,16,17)/t8-,9-,11-/m0/s1
InChIKeyNRUYFUDQNNLGKO-QXEWZRGKSA-N
XLogP-1.70
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Numidargistat
CID 131801114
(3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627371
(2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 54588590
(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 57331355
(3R,4S)-3-amino-4-(3-boronopropyl)-1-isobutylpyrrolidine-3-carboxylic acid
CID 57331358
2-Amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 66833376
(2R)-2-amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 71600434
(2R,4R)-2-(4-boronobutyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
CID 149661889
(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
CID 150886950
(2S,3R,4R)-4-amino-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 151892128
(2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
CID 155793365
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(2S)-piperidin-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 155510656

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155541393) is (3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is C[C@H](N)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NRUYFUDQNNLGKO-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H24BN3O4/c1-8(13)5-15-6-9(3-2-4-12(18)19)11(14,7-15)10(16)17/h8-9,18-19H,2-7,13-14H2,1H3,(H,16,17)/t8-,9-,11-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 273.14 g/mol, XLogP of -1.70, 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-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155541393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).