butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C18H20BNO6 — CID 148862138

IUPACbutyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccno1)C2
InChIInChI=1S/C18H20BNO6/c1-2-3-9-24-18(22)14-6-4-5-12-10-13(19(23)25-17(12)14)11-15(21)16-7-8-20-26-16/h4-8,13,23H,2-3,9-11H2,1H3/t13-/m1/s1
InChIKeyOZNRHFCAZSETKI-CYBMUJFWSA-N
MW357.17 g/mol
LogP2.69
Rot. Bonds7

About butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 148862138) has the molecular formula C18H20BNO6 and a molecular weight of 357.17 g/mol. Its IUPAC name is butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebutyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID148862138
Molecular FormulaC18H20BNO6
Molecular Weight357.17 g/mol
Exact Mass357.14
IUPAC Namebutyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccno1)C2
InChIInChI=1S/C18H20BNO6/c1-2-3-9-24-18(22)14-6-4-5-12-10-13(19(23)25-17(12)14)11-15(21)16-7-8-20-26-16/h4-8,13,23H,2-3,9-11H2,1H3/t13-/m1/s1
InChIKeyOZNRHFCAZSETKI-CYBMUJFWSA-N
XLogP2.69
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-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
butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158011519
butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 131749796
butoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147064148
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
methyl (3R)-2-hydroxy-3-(2-oxoheptyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157173975
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157394291
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 148862138) is butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccno1)C2.
What is the InChIKey of butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is OZNRHFCAZSETKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20BNO6/c1-2-3-9-24-18(22)14-6-4-5-12-10-13(19(23)25-17(12)14)11-15(21)16-7-8-20-26-16/h4-8,13,23H,2-3,9-11H2,1H3/t13-/m1/s1.
What are the key properties of butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 357.17 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 148862138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).