(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid

C8H15BO5 — CID 145395392

IUPAC(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCC(CCB(O)O)C1
InChIInChI=1S/C8H15BO5/c10-8(11)7-3-6(4-14-5-7)1-2-9(12)13/h6-7,12-13H,1-5H2,(H,10,11)/t6?,7-/m0/s1
InChIKeyYQLNCAFHSWQBPL-MLWJPKLSSA-N
MW202.01 g/mol
LogP-0.41
Rot. Bonds4

About (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid

(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid (PubChem CID 145395392) has the molecular formula C8H15BO5 and a molecular weight of 202.01 g/mol. Its IUPAC name is (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid
PubChem CID145395392
Molecular FormulaC8H15BO5
Molecular Weight202.01 g/mol
Exact Mass202.10
IUPAC Name(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCC(CCB(O)O)C1
InChIInChI=1S/C8H15BO5/c10-8(11)7-3-6(4-14-5-7)1-2-9(12)13/h6-7,12-13H,1-5H2,(H,10,11)/t6?,7-/m0/s1
InChIKeyYQLNCAFHSWQBPL-MLWJPKLSSA-N
XLogP-0.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.01
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
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 (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid?
The IUPAC name of (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid (CID 145395392) is (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid.
What is the SMILES notation for (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid?
The canonical SMILES for (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid is O=C(O)[C@@H]1COCC(CCB(O)O)C1.
What is the InChIKey of (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid?
The InChIKey is YQLNCAFHSWQBPL-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H15BO5/c10-8(11)7-3-6(4-14-5-7)1-2-9(12)13/h6-7,12-13H,1-5H2,(H,10,11)/t6?,7-/m0/s1.
What are the key properties of (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid?
(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid has a molecular weight of 202.01 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2-boronoethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 145395392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).