(2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid

C10H20BNO5 — CID 155793312

IUPAC(2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid
SMILESCC(C)(O)[C@@]1(CCCB(O)O)CN[C@@H]1C(=O)O
InChIInChI=1S/C10H20BNO5/c1-9(2,15)10(4-3-5-11(16)17)6-12-7(10)8(13)14/h7,12,15-17H,3-6H2,1-2H3,(H,13,14)/t7-,10+/m1/s1
InChIKeySUUSDHJHJLJBGY-XCBNKYQSSA-N
MW245.08 g/mol
LogP-0.95
Rot. Bonds6

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

(2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid (PubChem CID 155793312) has the molecular formula C10H20BNO5 and a molecular weight of 245.08 g/mol. Its IUPAC name is (2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid
PubChem CID155793312
Molecular FormulaC10H20BNO5
Molecular Weight245.08 g/mol
Exact Mass245.14
IUPAC Name(2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid
SMILESCC(C)(O)[C@@]1(CCCB(O)O)CN[C@@H]1C(=O)O
InChIInChI=1S/C10H20BNO5/c1-9(2,15)10(4-3-5-11(16)17)6-12-7(10)8(13)14/h7,12,15-17H,3-6H2,1-2H3,(H,13,14)/t7-,10+/m1/s1
InChIKeySUUSDHJHJLJBGY-XCBNKYQSSA-N
XLogP-0.95
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 5-0.95
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-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid (CID 155793312) is (2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid is CC(C)(O)[C@@]1(CCCB(O)O)CN[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid?
The InChIKey is SUUSDHJHJLJBGY-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H20BNO5/c1-9(2,15)10(4-3-5-11(16)17)6-12-7(10)8(13)14/h7,12,15-17H,3-6H2,1-2H3,(H,13,14)/t7-,10+/m1/s1.
What are the key properties of (2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid?
(2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid has a molecular weight of 245.08 g/mol, XLogP of -0.95, 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-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid is sourced from PubChem (CID 155793312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).