butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H23BO5 — CID 158011519

IUPACbutyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESC#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCCC)c2OB1O
InChIInChI=1S/C19H23BO5/c1-3-5-9-16(21)13-15-12-14-8-7-10-17(18(14)25-20(15)23)19(22)24-11-6-4-2/h1,7-8,10,15,23H,4-6,9,11-13H2,2H3/t15-/m1/s1
InChIKeyQEINYEWBJXEBBL-OAHLLOKOSA-N
MW342.20 g/mol
LogP2.80
Rot. Bonds8

About butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 158011519) has the molecular formula C19H23BO5 and a molecular weight of 342.20 g/mol. Its IUPAC name is butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebutyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID158011519
Molecular FormulaC19H23BO5
Molecular Weight342.20 g/mol
Exact Mass342.16
IUPAC Namebutyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESC#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCCC)c2OB1O
InChIInChI=1S/C19H23BO5/c1-3-5-9-16(21)13-15-12-14-8-7-10-17(18(14)25-20(15)23)19(22)24-11-6-4-2/h1,7-8,10,15,23H,4-6,9,11-13H2,2H3/t15-/m1/s1
InChIKeyQEINYEWBJXEBBL-OAHLLOKOSA-N
XLogP2.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157155038
butoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147064148
1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148629160
methyl (3R)-2-hydroxy-3-(2-oxoheptyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157173975
butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148862138
butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 161180233
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552
acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157245149
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300
butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 131749796
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 158011519) is butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is C#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCCC)c2OB1O.
What is the InChIKey of butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is QEINYEWBJXEBBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23BO5/c1-3-5-9-16(21)13-15-12-14-8-7-10-17(18(14)25-20(15)23)19(22)24-11-6-4-2/h1,7-8,10,15,23H,4-6,9,11-13H2,2H3/t15-/m1/s1.
What are the key properties of butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 342.20 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 158011519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).