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

C7H14BNO4 — CID 155793238

IUPAC(2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@@H]1CCCB(O)O
InChIInChI=1S/C7H14BNO4/c10-7(11)6-5(4-9-6)2-1-3-8(12)13/h5-6,9,12-13H,1-4H2,(H,10,11)/t5-,6-/m0/s1
InChIKeySXSNVWOSAGGXOM-WDSKDSINSA-N
MW187.00 g/mol
LogP-1.09
Rot. Bonds5

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

(2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid (PubChem CID 155793238) has the molecular formula C7H14BNO4 and a molecular weight of 187.00 g/mol. Its IUPAC name is (2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid
PubChem CID155793238
Molecular FormulaC7H14BNO4
Molecular Weight187.00 g/mol
Exact Mass187.10
IUPAC Name(2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@@H]1CCCB(O)O
InChIInChI=1S/C7H14BNO4/c10-7(11)6-5(4-9-6)2-1-3-8(12)13/h5-6,9,12-13H,1-4H2,(H,10,11)/t5-,6-/m0/s1
InChIKeySXSNVWOSAGGXOM-WDSKDSINSA-N
XLogP-1.09
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.00
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid (CID 155793238) is (2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid is O=C(O)[C@H]1NC[C@@H]1CCCB(O)O.
What is the InChIKey of (2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid?
The InChIKey is SXSNVWOSAGGXOM-WDSKDSINSA-N. The full InChI is InChI=1S/C7H14BNO4/c10-7(11)6-5(4-9-6)2-1-3-8(12)13/h5-6,9,12-13H,1-4H2,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid?
(2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid has a molecular weight of 187.00 g/mol, XLogP of -1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 155793238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).