4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

C16H24BNO3 — CID 156612454

IUPAC4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SMILES[2H]c1cc([2H])c(N2CCOCC2)c([2H])c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-6-5-7-14(12-13)18-8-10-19-11-9-18/h5-7,12H,8-11H2,1-4H3/i6D,7D,12D
InChIKeyNCJDKFFODGZRRL-DHMPXPLHSA-N
MW292.20 g/mol
LogP1.82
Rot. Bonds2

About 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (PubChem CID 156612454) has the molecular formula C16H24BNO3 and a molecular weight of 292.20 g/mol. Its IUPAC name is 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
PubChem CID156612454
Molecular FormulaC16H24BNO3
Molecular Weight292.20 g/mol
Exact Mass292.20
IUPAC Name4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SMILES[2H]c1cc([2H])c(N2CCOCC2)c([2H])c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-6-5-7-14(12-13)18-8-10-19-11-9-18/h5-7,12H,8-11H2,1-4H3/i6D,7D,12D
InChIKeyNCJDKFFODGZRRL-DHMPXPLHSA-N
XLogP1.82
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.82
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

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]morpholine
CID 130153349
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 175593108
N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 67061305
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]morpholine
CID 59353593
ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 144637519
3-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58412294
4-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
CID 126842355
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The IUPAC name of 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (CID 156612454) is 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.
What is the SMILES notation for 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The canonical SMILES for 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is [2H]c1cc([2H])c(N2CCOCC2)c([2H])c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The InChIKey is NCJDKFFODGZRRL-DHMPXPLHSA-N. The full InChI is InChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-6-5-7-14(12-13)18-8-10-19-11-9-18/h5-7,12H,8-11H2,1-4H3/i6D,7D,12D.
What are the key properties of 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine has a molecular weight of 292.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,6-trideuterio-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is sourced from PubChem (CID 156612454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).