benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C22H22BF2NO7 — CID 140925437

IUPACbenzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(F)(F)CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O
InChIInChI=1S/C22H22BF2NO7/c1-22(24,25)11-10-18(27)26-17-12-15-8-5-9-16(19(15)33-23(17)30)21(29)32-13-31-20(28)14-6-3-2-4-7-14/h2-9,17,30H,10-13H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyFRCTYLDNAYKILK-KRWDZBQOSA-N
MW461.23 g/mol
LogP2.53
Rot. Bonds8

About benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140925437) has the molecular formula C22H22BF2NO7 and a molecular weight of 461.23 g/mol. Its IUPAC name is benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebenzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140925437
Molecular FormulaC22H22BF2NO7
Molecular Weight461.23 g/mol
Exact Mass461.15
IUPAC Namebenzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(F)(F)CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O
InChIInChI=1S/C22H22BF2NO7/c1-22(24,25)11-10-18(27)26-17-12-15-8-5-9-16(19(15)33-23(17)30)21(29)32-13-31-20(28)14-6-3-2-4-7-14/h2-9,17,30H,10-13H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyFRCTYLDNAYKILK-KRWDZBQOSA-N
XLogP2.53
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925453
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
[2-methyl-1-(2-methylpropanoyloxy)propyl] (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329080
1-propan-2-yloxycarbonyloxyethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329324
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739735
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329346
ethoxycarbonyloxymethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329361
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109

Frequently Asked Questions

What is the IUPAC name of benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140925437) is benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(F)(F)CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O.
What is the InChIKey of benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is FRCTYLDNAYKILK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22BF2NO7/c1-22(24,25)11-10-18(27)26-17-12-15-8-5-9-16(19(15)33-23(17)30)21(29)32-13-31-20(28)14-6-3-2-4-7-14/h2-9,17,30H,10-13H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 461.23 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140925437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).