[3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride

C59H90B2Cl3N3O17 — CID 167575153

IUPAC[3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride
SMILESCB(O)N1CCOCC1C(=O)O.CB(O)N1CCOCC1C(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1.Cl.Cl
InChIInChI=1S/C20H30BNO6.C19H27NO5.C14H19ClO2.C6H12BNO4.2ClH/c1-13(2)15-7-6-8-16(14(3)4)19(15)28-18(23)12-27-20(24)17-11-26-10-9-22(17)21(5)25;1-12(2)14-6-5-7-15(13(3)4)18(14)25-17(21)11-24-19(22)16-10-23-9-8-20-16;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-7(11)8-2-3-12-4-5(8)6(9)10;;/h6-8,13-14,17,25H,9-12H2,1-5H3;5-7,12-13,16,20H,8-11H2,1-4H3;5-7,9-10H,8H2,1-4H3;5,11H,2-4H2,1H3,(H,9,10);2*1H
InChIKeyBEVSFXFLGMIXQF-UHFFFAOYSA-N
MW1241.36 g/mol
LogP8.37
Rot. Bonds19

About [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride

[3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride (PubChem CID 167575153) has the molecular formula C59H90B2Cl3N3O17 and a molecular weight of 1241.36 g/mol. Its IUPAC name is [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name[3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride
PubChem CID167575153
Molecular FormulaC59H90B2Cl3N3O17
Molecular Weight1241.36 g/mol
Exact Mass1239.55
IUPAC Name[3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride
SMILESCB(O)N1CCOCC1C(=O)O.CB(O)N1CCOCC1C(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1.Cl.Cl
InChIInChI=1S/C20H30BNO6.C19H27NO5.C14H19ClO2.C6H12BNO4.2ClH/c1-13(2)15-7-6-8-16(14(3)4)19(15)28-18(23)12-27-20(24)17-11-26-10-9-22(17)21(5)25;1-12(2)14-6-5-7-15(13(3)4)18(14)25-17(21)11-24-19(22)16-10-23-9-8-20-16;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-7(11)8-2-3-12-4-5(8)6(9)10;;/h6-8,13-14,17,25H,9-12H2,1-5H3;5-7,12-13,16,20H,8-11H2,1-4H3;5-7,9-10H,8H2,1-4H3;5,11H,2-4H2,1H3,(H,9,10);2*1H
InChIKeyBEVSFXFLGMIXQF-UHFFFAOYSA-N
XLogP8.37
TPSA255.46 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.36
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride?
The IUPAC name of [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride (CID 167575153) is [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride is CB(O)N1CCOCC1C(=O)O.CB(O)N1CCOCC1C(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1.Cl.Cl.
What is the InChIKey of [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride?
The InChIKey is BEVSFXFLGMIXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO6.C19H27NO5.C14H19ClO2.C6H12BNO4.2ClH/c1-13(2)15-7-6-8-16(14(3)4)19(15)28-18(23)12-27-20(24)17-11-26-10-9-22(17)21(5)25;1-12(2)14-6-5-7-15(13(3)4)18(14)25-17(21)11-24-19(22)16-10-23-9-8-20-16;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-7(11)8-2-3-12-4-5(8)6(9)10;;/h6-8,13-14,17,25H,9-12H2,1-5H3;5-7,12-13,16,20H,8-11H2,1-4H3;5-7,9-10H,8H2,1-4H3;5,11H,2-4H2,1H3,(H,9,10);2*1H.
What are the key properties of [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride?
[3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride has a molecular weight of 1241.36 g/mol, XLogP of 8.37, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 167575153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).