2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid

C13H17BN2O6 — CID 56838852

IUPAC2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccc[n+]2[O-])B(O)O1
InChIInChI=1S/C13H17BN2O6/c17-12(7-9-3-1-2-6-16(9)21)15-11-5-4-10(8-13(18)19)22-14(11)20/h1-3,6,10-11,20H,4-5,7-8H2,(H,15,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyWTPMXBZVTIHCCF-QWRGUYRKSA-N
MW308.10 g/mol
LogP-0.98
Rot. Bonds5

About 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid

2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid (PubChem CID 56838852) has the molecular formula C13H17BN2O6 and a molecular weight of 308.10 g/mol. Its IUPAC name is 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid
PubChem CID56838852
Molecular FormulaC13H17BN2O6
Molecular Weight308.10 g/mol
Exact Mass308.12
IUPAC Name2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccc[n+]2[O-])B(O)O1
InChIInChI=1S/C13H17BN2O6/c17-12(7-9-3-1-2-6-16(9)21)15-11-5-4-10(8-13(18)19)22-14(11)20/h1-3,6,10-11,20H,4-5,7-8H2,(H,15,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyWTPMXBZVTIHCCF-QWRGUYRKSA-N
XLogP-0.98
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid (CID 56838852) is 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid is O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccc[n+]2[O-])B(O)O1.
What is the InChIKey of 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid?
The InChIKey is WTPMXBZVTIHCCF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17BN2O6/c17-12(7-9-3-1-2-6-16(9)21)15-11-5-4-10(8-13(18)19)22-14(11)20/h1-3,6,10-11,20H,4-5,7-8H2,(H,15,17)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid?
2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid has a molecular weight of 308.10 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid is sourced from PubChem (CID 56838852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).