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

C21H25BF2O8 — CID 161436553

IUPACoxane-4-carbonyloxymethyl (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)OCOC(=O)C3CCOCC3)c2OB1O
InChIInChI=1S/C21H25BF2O8/c1-2-21(23,24)17(25)11-15-10-14-4-3-5-16(18(14)32-22(15)28)20(27)31-12-30-19(26)13-6-8-29-9-7-13/h3-5,13,15,28H,2,6-12H2,1H3/t15-/m1/s1
InChIKeyZQBVCNDCJYULRS-OAHLLOKOSA-N
MW454.23 g/mol
LogP2.56
Rot. Bonds8

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

oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 161436553) has the molecular formula C21H25BF2O8 and a molecular weight of 454.23 g/mol. Its IUPAC name is oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameoxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID161436553
Molecular FormulaC21H25BF2O8
Molecular Weight454.23 g/mol
Exact Mass454.16
IUPAC Nameoxane-4-carbonyloxymethyl (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)OCOC(=O)C3CCOCC3)c2OB1O
InChIInChI=1S/C21H25BF2O8/c1-2-21(23,24)17(25)11-15-10-14-4-3-5-16(18(14)32-22(15)28)20(27)31-12-30-19(26)13-6-8-29-9-7-13/h3-5,13,15,28H,2,6-12H2,1H3/t15-/m1/s1
InChIKeyZQBVCNDCJYULRS-OAHLLOKOSA-N
XLogP2.56
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.23
LogP ≤ 52.56
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'}

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Related Compounds

benzyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157394291
oxane-4-carbonyloxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329199
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159670957
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
ethoxycarbonyloxymethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329361
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329346
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329158
2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329139
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157433853
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159588870

Frequently Asked Questions

What is the IUPAC name of oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 161436553) is oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for oxane-4-carbonyloxymethyl (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)OCOC(=O)C3CCOCC3)c2OB1O.
What is the InChIKey of oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is ZQBVCNDCJYULRS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25BF2O8/c1-2-21(23,24)17(25)11-15-10-14-4-3-5-16(18(14)32-22(15)28)20(27)31-12-30-19(26)13-6-8-29-9-7-13/h3-5,13,15,28H,2,6-12H2,1H3/t15-/m1/s1.
What are the key properties of oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 454.23 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-4-carbonyloxymethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 161436553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).