tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate

C22H34BNO5 — CID 53413840

IUPACtert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC1(C)COB(c2ccccc2OCC2CCCN(C(=O)OC(C)(C)C)C2)OC1
InChIInChI=1S/C22H34BNO5/c1-21(2,3)29-20(25)24-12-8-9-17(13-24)14-26-19-11-7-6-10-18(19)23-27-15-22(4,5)16-28-23/h6-7,10-11,17H,8-9,12-16H2,1-5H3
InChIKeyVYQZELKMMYPMDK-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 53413840) has the molecular formula C22H34BNO5 and a molecular weight of 403.33 g/mol. Its IUPAC name is tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID53413840
Molecular FormulaC22H34BNO5
Molecular Weight403.33 g/mol
Exact Mass403.25
IUPAC Nametert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC1(C)COB(c2ccccc2OCC2CCCN(C(=O)OC(C)(C)C)C2)OC1
InChIInChI=1S/C22H34BNO5/c1-21(2,3)29-20(25)24-12-8-9-17(13-24)14-26-19-11-7-6-10-18(19)23-27-15-22(4,5)16-28-23/h6-7,10-11,17H,8-9,12-16H2,1-5H3
InChIKeyVYQZELKMMYPMDK-UHFFFAOYSA-N
XLogP3.48
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97172434
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 53413839
tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 99866452
tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 67325765
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate (CID 53413840) is tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate is CC1(C)COB(c2ccccc2OCC2CCCN(C(=O)OC(C)(C)C)C2)OC1.
What is the InChIKey of tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is VYQZELKMMYPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO5/c1-21(2,3)29-20(25)24-12-8-9-17(13-24)14-26-19-11-7-6-10-18(19)23-27-15-22(4,5)16-28-23/h6-7,10-11,17H,8-9,12-16H2,1-5H3.
What are the key properties of tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 403.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 53413840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).