2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid

C13H17BN2O5 — CID 163983798

IUPAC2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid
SMILESO=C(O)CC1CC[C@H](NC(=O)Cc2cccnc2)B(O)O1
InChIInChI=1S/C13H17BN2O5/c17-12(6-9-2-1-5-15-8-9)16-11-4-3-10(7-13(18)19)21-14(11)20/h1-2,5,8,10-11,20H,3-4,6-7H2,(H,16,17)(H,18,19)/t10?,11-/m0/s1
InChIKeyTUNXLQIRCXKADN-DTIOYNMSSA-N
MW292.10 g/mol
LogP-0.22
Rot. Bonds5

About 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid

2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid (PubChem CID 163983798) has the molecular formula C13H17BN2O5 and a molecular weight of 292.10 g/mol. Its IUPAC name is 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid
PubChem CID163983798
Molecular FormulaC13H17BN2O5
Molecular Weight292.10 g/mol
Exact Mass292.12
IUPAC Name2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid
SMILESO=C(O)CC1CC[C@H](NC(=O)Cc2cccnc2)B(O)O1
InChIInChI=1S/C13H17BN2O5/c17-12(6-9-2-1-5-15-8-9)16-11-4-3-10(7-13(18)19)21-14(11)20/h1-2,5,8,10-11,20H,3-4,6-7H2,(H,16,17)(H,18,19)/t10?,11-/m0/s1
InChIKeyTUNXLQIRCXKADN-DTIOYNMSSA-N
XLogP-0.22
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
CID 158738551
2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
CID 56838209
1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one
CID 157087069
CID 66868100
CID 66868100
4-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 62689674
2-[(2-pyridin-3-ylacetyl)amino]cyclopentane-1-carboxylic acid
CID 64813919
3-[(2-pyridin-3-ylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66032903
N-(4-ethyl-4-methylcyclohexyl)-2-pyridin-3-ylacetamide
CID 130233519
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54639142
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54639138
N-[4-(2-hydroxyethyl)cyclohexyl]-2-pyridin-3-ylacetamide
CID 116817232

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid (CID 163983798) is 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid is O=C(O)CC1CC[C@H](NC(=O)Cc2cccnc2)B(O)O1.
What is the InChIKey of 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The InChIKey is TUNXLQIRCXKADN-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H17BN2O5/c17-12(6-9-2-1-5-15-8-9)16-11-4-3-10(7-13(18)19)21-14(11)20/h1-2,5,8,10-11,20H,3-4,6-7H2,(H,16,17)(H,18,19)/t10?,11-/m0/s1.
What are the key properties of 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid has a molecular weight of 292.10 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid is sourced from PubChem (CID 163983798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).