[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C22H27BF3NO8 — CID 145329158

IUPAC[2-(oxan-4-yl)acetyl]oxymethyl (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)CC3CCOCC3)c2OB1O
InChIInChI=1S/C22H27BF3NO8/c24-22(25,26)8-2-5-18(28)27-17-12-15-3-1-4-16(20(15)35-23(17)31)21(30)34-13-33-19(29)11-14-6-9-32-10-7-14/h1,3-4,14,17,31H,2,5-13H2,(H,27,28)/t17-/m0/s1
InChIKeyLWZMKQZJGQESHG-KRWDZBQOSA-N
MW501.26 g/mol
LogP2.33
Rot. Bonds9

About [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329158) has the molecular formula C22H27BF3NO8 and a molecular weight of 501.26 g/mol. Its IUPAC name is [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID145329158
Molecular FormulaC22H27BF3NO8
Molecular Weight501.26 g/mol
Exact Mass501.18
IUPAC Name[2-(oxan-4-yl)acetyl]oxymethyl (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)CC3CCOCC3)c2OB1O
InChIInChI=1S/C22H27BF3NO8/c24-22(25,26)8-2-5-18(28)27-17-12-15-3-1-4-16(20(15)35-23(17)31)21(30)34-13-33-19(29)11-14-6-9-32-10-7-14/h1,3-4,14,17,31H,2,5-13H2,(H,27,28)/t17-/m0/s1
InChIKeyLWZMKQZJGQESHG-KRWDZBQOSA-N
XLogP2.33
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
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

[2-(oxan-4-yl)acetyl]oxymethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329346
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925453
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583
oxane-4-carbonyloxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329199
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925572
[4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329216

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329158) is [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for [2-(oxan-4-yl)acetyl]oxymethyl (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)CC3CCOCC3)c2OB1O.
What is the InChIKey of [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is LWZMKQZJGQESHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27BF3NO8/c24-22(25,26)8-2-5-18(28)27-17-12-15-3-1-4-16(20(15)35-23(17)31)21(30)34-13-33-19(29)11-14-6-9-32-10-7-14/h1,3-4,14,17,31H,2,5-13H2,(H,27,28)/t17-/m0/s1.
What are the key properties of [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 501.26 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).