[(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate

C18H28BNO6S — CID 172543391

IUPAC[(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate
SMILESCC1(C)OB(c2ccc(N3CCO[C@@H](COS(C)(=O)=O)C3)cc2)OC1(C)C
InChIInChI=1S/C18H28BNO6S/c1-17(2)18(3,4)26-19(25-17)14-6-8-15(9-7-14)20-10-11-23-16(12-20)13-24-27(5,21)22/h6-9,16H,10-13H2,1-5H3/t16-/m1/s1
InChIKeyNZADDLWDQZKSRB-MRXNPFEDSA-N
MW397.30 g/mol
LogP1.17
Rot. Bonds5

About [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate

[(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate (PubChem CID 172543391) has the molecular formula C18H28BNO6S and a molecular weight of 397.30 g/mol. Its IUPAC name is [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate
PubChem CID172543391
Molecular FormulaC18H28BNO6S
Molecular Weight397.30 g/mol
Exact Mass397.17
IUPAC Name[(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate
SMILESCC1(C)OB(c2ccc(N3CCO[C@@H](COS(C)(=O)=O)C3)cc2)OC1(C)C
InChIInChI=1S/C18H28BNO6S/c1-17(2)18(3,4)26-19(25-17)14-6-8-15(9-7-14)20-10-11-23-16(12-20)13-24-27(5,21)22/h6-9,16H,10-13H2,1-5H3/t16-/m1/s1
InChIKeyNZADDLWDQZKSRB-MRXNPFEDSA-N
XLogP1.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[(2S)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methanamine
CID 172543618
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 171059521
2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 78032009
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
[(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 141002359
(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 166093270
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 78057872
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine
CID 81209851
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate (CID 172543391) is [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate is CC1(C)OB(c2ccc(N3CCO[C@@H](COS(C)(=O)=O)C3)cc2)OC1(C)C.
What is the InChIKey of [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate?
The InChIKey is NZADDLWDQZKSRB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28BNO6S/c1-17(2)18(3,4)26-19(25-17)14-6-8-15(9-7-14)20-10-11-23-16(12-20)13-24-27(5,21)22/h6-9,16H,10-13H2,1-5H3/t16-/m1/s1.
What are the key properties of [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate?
[(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate has a molecular weight of 397.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 172543391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).