(2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

C11H23BN2O4 — CID 150585201

IUPAC(2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C11H23BN2O4/c1-14(2)9-7-11(10(15)16,13-8-9)5-3-4-6-12(17)18/h9,13,17-18H,3-8H2,1-2H3,(H,15,16)/t9-,11+/m1/s1
InChIKeyIORNXDMTXQOZMS-KOLCDFICSA-N
MW258.13 g/mol
LogP-0.62
Rot. Bonds7

About (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

(2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid (PubChem CID 150585201) has the molecular formula C11H23BN2O4 and a molecular weight of 258.13 g/mol. Its IUPAC name is (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
PubChem CID150585201
Molecular FormulaC11H23BN2O4
Molecular Weight258.13 g/mol
Exact Mass258.18
IUPAC Name(2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C11H23BN2O4/c1-14(2)9-7-11(10(15)16,13-8-9)5-3-4-6-12(17)18/h9,13,17-18H,3-8H2,1-2H3,(H,15,16)/t9-,11+/m1/s1
InChIKeyIORNXDMTXQOZMS-KOLCDFICSA-N
XLogP-0.62
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid (CID 150585201) is (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid is CN(C)[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is IORNXDMTXQOZMS-KOLCDFICSA-N. The full InChI is InChI=1S/C11H23BN2O4/c1-14(2)9-7-11(10(15)16,13-8-9)5-3-4-6-12(17)18/h9,13,17-18H,3-8H2,1-2H3,(H,15,16)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
(2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 258.13 g/mol, XLogP of -0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-boronobutyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150585201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).