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

C12H25BN2O4 — CID 57331358

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C12H25BN2O4/c1-9(2)6-15-7-10(4-3-5-13(18)19)12(14,8-15)11(16)17/h9-10,18-19H,3-8,14H2,1-2H3,(H,16,17)/t10-,12-/m0/s1
InChIKeyZLYYDBMCIDDQAZ-JQWIXIFHSA-N
MW272.15 g/mol
LogP-0.39
Rot. Bonds7

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331358) has the molecular formula C12H25BN2O4 and a molecular weight of 272.15 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
PubChem CID57331358
Molecular FormulaC12H25BN2O4
Molecular Weight272.15 g/mol
Exact Mass272.19
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C12H25BN2O4/c1-9(2)6-15-7-10(4-3-5-13(18)19)12(14,8-15)11(16)17/h9-10,18-19H,3-8,14H2,1-2H3,(H,16,17)/t10-,12-/m0/s1
InChIKeyZLYYDBMCIDDQAZ-JQWIXIFHSA-N
XLogP-0.39
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid (CID 57331358) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid is CC(C)CN1C[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-methylpropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZLYYDBMCIDDQAZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H25BN2O4/c1-9(2)6-15-7-10(4-3-5-13(18)19)12(14,8-15)11(16)17/h9-10,18-19H,3-8,14H2,1-2H3,(H,16,17)/t10-,12-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 272.15 g/mol, XLogP of -0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).