1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one

C15H20BNO4 — CID 157087069

IUPAC1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one
SMILESCC(=O)C[C@@H]1CC[C@H](CC(=O)Cc2cccnc2)B(O)O1
InChIInChI=1S/C15H20BNO4/c1-11(18)7-15-5-4-13(16(20)21-15)9-14(19)8-12-3-2-6-17-10-12/h2-3,6,10,13,15,20H,4-5,7-9H2,1H3/t13-,15+/m1/s1
InChIKeyBDZSDOMTSXGZTA-HIFRSBDPSA-N
MW289.14 g/mol
LogP1.59
Rot. Bonds6

About 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one

1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one (PubChem CID 157087069) has the molecular formula C15H20BNO4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one
PubChem CID157087069
Molecular FormulaC15H20BNO4
Molecular Weight289.14 g/mol
Exact Mass289.15
IUPAC Name1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one
SMILESCC(=O)C[C@@H]1CC[C@H](CC(=O)Cc2cccnc2)B(O)O1
InChIInChI=1S/C15H20BNO4/c1-11(18)7-15-5-4-13(16(20)21-15)9-14(19)8-12-3-2-6-17-10-12/h2-3,6,10,13,15,20H,4-5,7-9H2,1H3/t13-,15+/m1/s1
InChIKeyBDZSDOMTSXGZTA-HIFRSBDPSA-N
XLogP1.59
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one with MolForge

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Related Compounds

2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid
CID 163983798
5-methyl-1-pyridin-3-ylhex-5-en-2-one
CID 114473524
4-methyl-1-pyridin-3-ylpentan-2-one
CID 12999593
1-(3,4-dimethylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62551189
1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one
CID 79560623
1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
CID 44818466
4-ethoxy-1-pyridin-3-ylbutan-2-one
CID 94504995
1-pyridin-3-ylpent-4-yn-2-one
CID 62551536
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
5-hydroxy-1-pyridin-3-ylpentan-2-one
CID 106677611
(E)-1-pyridin-3-ylpent-3-en-2-one
CID 103453253
1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one
CID 104735960

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one?
The IUPAC name of 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one (CID 157087069) is 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one.
What is the SMILES notation for 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one?
The canonical SMILES for 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one is CC(=O)C[C@@H]1CC[C@H](CC(=O)Cc2cccnc2)B(O)O1.
What is the InChIKey of 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one?
The InChIKey is BDZSDOMTSXGZTA-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H20BNO4/c1-11(18)7-15-5-4-13(16(20)21-15)9-14(19)8-12-3-2-6-17-10-12/h2-3,6,10,13,15,20H,4-5,7-9H2,1H3/t13-,15+/m1/s1.
What are the key properties of 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one?
1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one has a molecular weight of 289.14 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-3-pyridin-3-ylpropan-2-one is sourced from PubChem (CID 157087069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).