(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid

C8H16BNO5 — CID 155793139

IUPAC(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@@]1(CO)CCCB(O)O
InChIInChI=1S/C8H16BNO5/c11-5-8(2-1-3-9(14)15)4-10-6(8)7(12)13/h6,10-11,14-15H,1-5H2,(H,12,13)/t6-,8-/m1/s1
InChIKeyPRXGPUGODZVGPL-HTRCEHHLSA-N
MW217.03 g/mol
LogP-1.73
Rot. Bonds6

About (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid

(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid (PubChem CID 155793139) has the molecular formula C8H16BNO5 and a molecular weight of 217.03 g/mol. Its IUPAC name is (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid
PubChem CID155793139
Molecular FormulaC8H16BNO5
Molecular Weight217.03 g/mol
Exact Mass217.11
IUPAC Name(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@@]1(CO)CCCB(O)O
InChIInChI=1S/C8H16BNO5/c11-5-8(2-1-3-9(14)15)4-10-6(8)7(12)13/h6,10-11,14-15H,1-5H2,(H,12,13)/t6-,8-/m1/s1
InChIKeyPRXGPUGODZVGPL-HTRCEHHLSA-N
XLogP-1.73
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.03
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
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 (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid (CID 155793139) is (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid is O=C(O)[C@H]1NC[C@@]1(CO)CCCB(O)O.
What is the InChIKey of (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid?
The InChIKey is PRXGPUGODZVGPL-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H16BNO5/c11-5-8(2-1-3-9(14)15)4-10-6(8)7(12)13/h6,10-11,14-15H,1-5H2,(H,12,13)/t6-,8-/m1/s1.
What are the key properties of (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid?
(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid has a molecular weight of 217.03 g/mol, XLogP of -1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 155793139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).