[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone

C17H23BBrNO4 — CID 91820756

IUPAC[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
SMILESCC1(C)OB(c2ccc(Br)c(C(=O)N3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H23BBrNO4/c1-16(2)17(3,4)24-18(23-16)12-5-6-14(19)13(11-12)15(21)20-7-9-22-10-8-20/h5-6,11H,7-10H2,1-4H3
InChIKeyMTYNVGLNUOZFIL-UHFFFAOYSA-N
MW396.09 g/mol
LogP2.22
Rot. Bonds2

About [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone

[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 91820756) has the molecular formula C17H23BBrNO4 and a molecular weight of 396.09 g/mol. Its IUPAC name is [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID91820756
Molecular FormulaC17H23BBrNO4
Molecular Weight396.09 g/mol
Exact Mass395.09
IUPAC Name[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
SMILESCC1(C)OB(c2ccc(Br)c(C(=O)N3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H23BBrNO4/c1-16(2)17(3,4)24-18(23-16)12-5-6-14(19)13(11-12)15(21)20-7-9-22-10-8-20/h5-6,11H,7-10H2,1-4H3
InChIKeyMTYNVGLNUOZFIL-UHFFFAOYSA-N
XLogP2.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.09
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,5-dibromo-4-(morpholine-4-carbonyl)phenyl]-morpholin-4-ylmethanone
CID 30482005
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 171905624
1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 144636870
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
CID 90095738
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611419
(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611420
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 164886377
[4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 59392654
(4-ethylpiperazin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731131
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 170991950
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 166611421
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone (CID 91820756) is [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone is CC1(C)OB(c2ccc(Br)c(C(=O)N3CCOCC3)c2)OC1(C)C.
What is the InChIKey of [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is MTYNVGLNUOZFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BBrNO4/c1-16(2)17(3,4)24-18(23-16)12-5-6-14(19)13(11-12)15(21)20-7-9-22-10-8-20/h5-6,11H,7-10H2,1-4H3.
What are the key properties of [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 396.09 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 91820756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).