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

C21H25BO8 — CID 148629160

IUPAC1-propan-2-yloxycarbonyloxyethyl (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)OC(C)OC(=O)OC(C)C)c2OB1O
InChIInChI=1S/C21H25BO8/c1-5-6-9-17(23)12-16-11-15-8-7-10-18(19(15)30-22(16)26)20(24)28-14(4)29-21(25)27-13(2)3/h1,7-8,10,13-14,16,26H,6,9,11-12H2,2-4H3/t14?,16-/m1/s1
InChIKeyNHURHOZZDYFQSC-BZSJEYESSA-N
MW416.24 g/mol
LogP2.91
Rot. Bonds8

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

1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 148629160) has the molecular formula C21H25BO8 and a molecular weight of 416.24 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID148629160
Molecular FormulaC21H25BO8
Molecular Weight416.24 g/mol
Exact Mass416.16
IUPAC Name1-propan-2-yloxycarbonyloxyethyl (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)OC(C)OC(=O)OC(C)C)c2OB1O
InChIInChI=1S/C21H25BO8/c1-5-6-9-17(23)12-16-11-15-8-7-10-18(19(15)30-22(16)26)20(24)28-14(4)29-21(25)27-13(2)3/h1,7-8,10,13-14,16,26H,6,9,11-12H2,2-4H3/t14?,16-/m1/s1
InChIKeyNHURHOZZDYFQSC-BZSJEYESSA-N
XLogP2.91
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158011519
benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157155038
1-propan-2-yloxycarbonyloxyethyl 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925467
1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329324
methyl (3R)-2-hydroxy-3-(2-oxoheptyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157173975
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159670957
butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157245149
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;benzyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-methylpropanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157291268
ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153250635
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 148629160) is 1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl (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)OC(C)OC(=O)OC(C)C)c2OB1O.
What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is NHURHOZZDYFQSC-BZSJEYESSA-N. The full InChI is InChI=1S/C21H25BO8/c1-5-6-9-17(23)12-16-11-15-8-7-10-18(19(15)30-22(16)26)20(24)28-14(4)29-21(25)27-13(2)3/h1,7-8,10,13-14,16,26H,6,9,11-12H2,2-4H3/t14?,16-/m1/s1.
What are the key properties of 1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 416.24 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 148629160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).