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

C21H21BF2O5 — CID 157394291

IUPACbenzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(F)(F)C(=O)C[C@H]1Cc2cccc(C(=O)OCc3ccccc3)c2OB1O
InChIInChI=1S/C21H21BF2O5/c1-2-21(23,24)18(25)12-16-11-15-9-6-10-17(19(15)29-22(16)27)20(26)28-13-14-7-4-3-5-8-14/h3-10,16,27H,2,11-13H2,1H3/t16-/m1/s1
InChIKeyBMJQHBSCRRNEGS-MRXNPFEDSA-N
MW402.20 g/mol
LogP3.83
Rot. Bonds7

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

benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 157394291) has the molecular formula C21H21BF2O5 and a molecular weight of 402.20 g/mol. Its IUPAC name is benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID157394291
Molecular FormulaC21H21BF2O5
Molecular Weight402.20 g/mol
Exact Mass402.15
IUPAC Namebenzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(F)(F)C(=O)C[C@H]1Cc2cccc(C(=O)OCc3ccccc3)c2OB1O
InChIInChI=1S/C21H21BF2O5/c1-2-21(23,24)18(25)12-16-11-15-9-6-10-17(19(15)29-22(16)27)20(26)28-13-14-7-4-3-5-8-14/h3-10,16,27H,2,11-13H2,1H3/t16-/m1/s1
InChIKeyBMJQHBSCRRNEGS-MRXNPFEDSA-N
XLogP3.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329130
oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 161436553
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159670957
ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159067001
ethyl (3R)-2-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153060191
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300
(1,3-dioxoisoindol-2-yl)methyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 160961629
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
ethoxycarbonyloxymethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329361
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 157394291) is benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(F)(F)C(=O)C[C@H]1Cc2cccc(C(=O)OCc3ccccc3)c2OB1O.
What is the InChIKey of benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is BMJQHBSCRRNEGS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21BF2O5/c1-2-21(23,24)18(25)12-16-11-15-9-6-10-17(19(15)29-22(16)27)20(26)28-13-14-7-4-3-5-8-14/h3-10,16,27H,2,11-13H2,1H3/t16-/m1/s1.
What are the key properties of benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 402.20 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 157394291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).