(2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

C9H8BNO4 — CID 140830400

IUPAC(2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
SMILESO=C(O)c1nccc2c1OB(O)[C@H]1C[C@@H]21
InChIInChI=1S/C9H8BNO4/c12-9(13)7-8-4(1-2-11-7)5-3-6(5)10(14)15-8/h1-2,5-6,14H,3H2,(H,12,13)/t5-,6-/m0/s1
InChIKeyOFEUFMROXAQZOS-WDSKDSINSA-N
MW204.98 g/mol
LogP0.51
Rot. Bonds1

About (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

(2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (PubChem CID 140830400) has the molecular formula C9H8BNO4 and a molecular weight of 204.98 g/mol. Its IUPAC name is (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
PubChem CID140830400
Molecular FormulaC9H8BNO4
Molecular Weight204.98 g/mol
Exact Mass205.05
IUPAC Name(2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
SMILESO=C(O)c1nccc2c1OB(O)[C@H]1C[C@@H]21
InChIInChI=1S/C9H8BNO4/c12-9(13)7-8-4(1-2-11-7)5-3-6(5)10(14)15-8/h1-2,5-6,14H,3H2,(H,12,13)/t5-,6-/m0/s1
InChIKeyOFEUFMROXAQZOS-WDSKDSINSA-N
XLogP0.51
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.98
LogP ≤ 50.51
H-Bond Donors ≤ 52
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 (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The IUPAC name of (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (CID 140830400) is (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.
What is the SMILES notation for (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The canonical SMILES for (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is O=C(O)c1nccc2c1OB(O)[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
The InChIKey is OFEUFMROXAQZOS-WDSKDSINSA-N. The full InChI is InChI=1S/C9H8BNO4/c12-9(13)7-8-4(1-2-11-7)5-3-6(5)10(14)15-8/h1-2,5-6,14H,3H2,(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?
(2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid has a molecular weight of 204.98 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is sourced from PubChem (CID 140830400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).