oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C21H26BNO10 — CID 140925572

IUPACoxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(=O)CCC(=O)NC1Cc2cccc(C(=O)OCOC(=O)OC3CCOCC3)c2OB1O
InChIInChI=1S/C21H26BNO10/c1-13(24)5-6-18(25)23-17-11-14-3-2-4-16(19(14)33-22(17)28)20(26)30-12-31-21(27)32-15-7-9-29-10-8-15/h2-4,15,17,28H,5-12H2,1H3,(H,23,25)
InChIKeyDBYAFSYJSPDXHF-UHFFFAOYSA-N
MW463.25 g/mol
LogP0.94
Rot. Bonds8

About oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140925572) has the molecular formula C21H26BNO10 and a molecular weight of 463.25 g/mol. Its IUPAC name is oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameoxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140925572
Molecular FormulaC21H26BNO10
Molecular Weight463.25 g/mol
Exact Mass463.16
IUPAC Nameoxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(=O)CCC(=O)NC1Cc2cccc(C(=O)OCOC(=O)OC3CCOCC3)c2OB1O
InChIInChI=1S/C21H26BNO10/c1-13(24)5-6-18(25)23-17-11-14-3-2-4-16(19(14)33-22(17)28)20(26)30-12-31-21(27)32-15-7-9-29-10-8-15/h2-4,15,17,28H,5-12H2,1H3,(H,23,25)
InChIKeyDBYAFSYJSPDXHF-UHFFFAOYSA-N
XLogP0.94
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925490
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329158
oxane-4-carbonyloxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329199
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329346
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739735
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505

Frequently Asked Questions

What is the IUPAC name of oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140925572) is oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(=O)CCC(=O)NC1Cc2cccc(C(=O)OCOC(=O)OC3CCOCC3)c2OB1O.
What is the InChIKey of oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is DBYAFSYJSPDXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO10/c1-13(24)5-6-18(25)23-17-11-14-3-2-4-16(19(14)33-22(17)28)20(26)30-12-31-21(27)32-15-7-9-29-10-8-15/h2-4,15,17,28H,5-12H2,1H3,(H,23,25).
What are the key properties of oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 463.25 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140925572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).