ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate

C25H32BNO8 — CID 59525310

IUPACethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1OB(O)c2cc(Oc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C25H32BNO8/c1-5-31-23(28)16-22-20-11-10-19(15-21(20)26(30)35-22)33-18-9-6-8-17(14-18)32-13-7-12-27-24(29)34-25(2,3)4/h6,8-11,14-15,22,30H,5,7,12-13,16H2,1-4H3,(H,27,29)/t22-/m1/s1
InChIKeyBQTZPZIDWWZXNE-JOCHJYFZSA-N
MW485.34 g/mol
LogP3.48
Rot. Bonds10

About ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate

ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 59525310) has the molecular formula C25H32BNO8 and a molecular weight of 485.34 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID59525310
Molecular FormulaC25H32BNO8
Molecular Weight485.34 g/mol
Exact Mass485.22
IUPAC Nameethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1OB(O)c2cc(Oc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C25H32BNO8/c1-5-31-23(28)16-22-20-11-10-19(15-21(20)26(30)35-22)33-18-9-6-8-17(14-18)32-13-7-12-27-24(29)34-25(2,3)4/h6,8-11,14-15,22,30H,5,7,12-13,16H2,1-4H3,(H,27,29)/t22-/m1/s1
InChIKeyBQTZPZIDWWZXNE-JOCHJYFZSA-N
XLogP3.48
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate
CID 129406657
ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292671
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 160590447
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 172851682
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[4-[(2R,3S)-3-[[4-(3-aminophenoxy)phenyl]carbamoyl]oxiran-2-yl]butyl]carbamate
CID 101056284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate (CID 59525310) is ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate is CCOC(=O)C[C@H]1OB(O)c2cc(Oc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ccc21.
What is the InChIKey of ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is BQTZPZIDWWZXNE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32BNO8/c1-5-31-23(28)16-22-20-11-10-19(15-21(20)26(30)35-22)33-18-9-6-8-17(14-18)32-13-7-12-27-24(29)34-25(2,3)4/h6,8-11,14-15,22,30H,5,7,12-13,16H2,1-4H3,(H,27,29)/t22-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 485.34 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-hydroxy-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenoxy]-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 59525310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).