butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C18H25BO5 — CID 148551959

IUPACbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2
InChIInChI=1S/C18H25BO5/c1-3-5-10-23-18(21)16-9-6-8-13-11-14(12-15(20)7-4-2)19(22)24-17(13)16/h6,8-9,14,22H,3-5,7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyMTIDSDHVZBREMN-CQSZACIVSA-N
MW332.21 g/mol
LogP3.19
Rot. Bonds8

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

butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 148551959) has the molecular formula C18H25BO5 and a molecular weight of 332.21 g/mol. Its IUPAC name is butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID148551959
Molecular FormulaC18H25BO5
Molecular Weight332.21 g/mol
Exact Mass332.18
IUPAC Namebutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2
InChIInChI=1S/C18H25BO5/c1-3-5-10-23-18(21)16-9-6-8-13-11-14(12-15(20)7-4-2)19(22)24-17(13)16/h6,8-9,14,22H,3-5,7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyMTIDSDHVZBREMN-CQSZACIVSA-N
XLogP3.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.19
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'}

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Launch Full Analysis

Related Compounds

butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158011519
butoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147064148
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
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552
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
acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157245149
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158879356
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
(1,3-dioxoisoindol-2-yl)methyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 160961629

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 148551959) is butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2.
What is the InChIKey of butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is MTIDSDHVZBREMN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25BO5/c1-3-5-10-23-18(21)16-9-6-8-13-11-14(12-15(20)7-4-2)19(22)24-17(13)16/h6,8-9,14,22H,3-5,7,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 332.21 g/mol, XLogP of 3.19, 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-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 148551959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).