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

C14H30BN3O4 — CID 57331482

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CC)CCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H30BN3O4/c1-3-17(4-2)8-9-18-10-12(6-5-7-15(21)22)14(16,11-18)13(19)20/h12,21-22H,3-11,16H2,1-2H3,(H,19,20)/t12-,14-/m0/s1
InChIKeyAPLAVBPRRARDIY-JSGCOSHPSA-N
MW315.22 g/mol
LogP-0.70
Rot. Bonds10

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 57331482) has the molecular formula C14H30BN3O4 and a molecular weight of 315.22 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID57331482
Molecular FormulaC14H30BN3O4
Molecular Weight315.22 g/mol
Exact Mass315.23
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CC)CCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H30BN3O4/c1-3-17(4-2)8-9-18-10-12(6-5-7-15(21)22)14(16,11-18)13(19)20/h12,21-22H,3-11,16H2,1-2H3,(H,19,20)/t12-,14-/m0/s1
InChIKeyAPLAVBPRRARDIY-JSGCOSHPSA-N
XLogP-0.70
TPSA110.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
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
(2R)-2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid
CID 54588725
(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-[methyl(propyl)amino]ethyl]hexanoic acid
CID 71554632
(2R)-2-amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 71600434
2-Amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid
CID 71678226
(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
CID 150886950
(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-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 57331482) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid is CCN(CC)CCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is APLAVBPRRARDIY-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H30BN3O4/c1-3-17(4-2)8-9-18-10-12(6-5-7-15(21)22)14(16,11-18)13(19)20/h12,21-22H,3-11,16H2,1-2H3,(H,19,20)/t12-,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.22 g/mol, XLogP of -0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diethylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).