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

C17H24BNO5 — CID 90095738

IUPAC[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
SMILESCC1(C)OB(c2cccc(OC(=O)N3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H24BNO5/c1-16(2)17(3,4)24-18(23-16)13-6-5-7-14(12-13)22-15(20)19-8-10-21-11-9-19/h5-7,12H,8-11H2,1-4H3
InChIKeyXLORTLDOCADLFQ-UHFFFAOYSA-N
MW333.19 g/mol
LogP1.82
Rot. Bonds2

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

[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate (PubChem CID 90095738) has the molecular formula C17H24BNO5 and a molecular weight of 333.19 g/mol. Its IUPAC name is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
PubChem CID90095738
Molecular FormulaC17H24BNO5
Molecular Weight333.19 g/mol
Exact Mass333.17
IUPAC Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
SMILESCC1(C)OB(c2cccc(OC(=O)N3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H24BNO5/c1-16(2)17(3,4)24-18(23-16)13-6-5-7-14(12-13)22-15(20)19-8-10-21-11-9-19/h5-7,12H,8-11H2,1-4H3
InChIKeyXLORTLDOCADLFQ-UHFFFAOYSA-N
XLogP1.82
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 158521413
[3-(dimethylsulfamoylamino)phenyl] morpholine-4-carboxylate
CID 27243445
[3-(ethoxycarbonylamino)phenyl] morpholine-4-carboxylate
CID 163714434
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-ol
CID 174054948
[8-(morpholine-4-carbonyloxy)naphthalen-2-yl] morpholine-4-carboxylate
CID 649992
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 67061305
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] morpholine-4-carboxylate
CID 127036830
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 171905624

Frequently Asked Questions

What is the IUPAC name of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate?
The IUPAC name of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate (CID 90095738) is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate?
The canonical SMILES for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate is CC1(C)OB(c2cccc(OC(=O)N3CCOCC3)c2)OC1(C)C.
What is the InChIKey of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate?
The InChIKey is XLORTLDOCADLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO5/c1-16(2)17(3,4)24-18(23-16)13-6-5-7-14(12-13)22-15(20)19-8-10-21-11-9-19/h5-7,12H,8-11H2,1-4H3.
What are the key properties of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate?
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate has a molecular weight of 333.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 90095738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).