benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C22H21BF3NO7 — CID 140925453

IUPACbenzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESO=C(CCCC(F)(F)F)N[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O
InChIInChI=1S/C22H21BF3NO7/c24-22(25,26)11-5-10-18(28)27-17-12-15-8-4-9-16(19(15)34-23(17)31)21(30)33-13-32-20(29)14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,28)/t17-/m0/s1
InChIKeyPKYZLCMZSJWQAM-KRWDZBQOSA-N
MW479.22 g/mol
LogP2.83
Rot. Bonds8

About benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140925453) has the molecular formula C22H21BF3NO7 and a molecular weight of 479.22 g/mol. Its IUPAC name is benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebenzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140925453
Molecular FormulaC22H21BF3NO7
Molecular Weight479.22 g/mol
Exact Mass479.14
IUPAC Namebenzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESO=C(CCCC(F)(F)F)N[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O
InChIInChI=1S/C22H21BF3NO7/c24-22(25,26)11-5-10-18(28)27-17-12-15-8-4-9-16(19(15)34-23(17)31)21(30)33-13-32-20(29)14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,28)/t17-/m0/s1
InChIKeyPKYZLCMZSJWQAM-KRWDZBQOSA-N
XLogP2.83
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.22
LogP ≤ 52.83
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)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329158
butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
[4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329216
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
oxane-4-carbonyloxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329199
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704

Frequently Asked Questions

What is the IUPAC name of benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140925453) is benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is O=C(CCCC(F)(F)F)N[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O.
What is the InChIKey of benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is PKYZLCMZSJWQAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21BF3NO7/c24-22(25,26)11-5-10-18(28)27-17-12-15-8-4-9-16(19(15)34-23(17)31)21(30)33-13-32-20(29)14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,28)/t17-/m0/s1.
What are the key properties of benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 479.22 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140925453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).