6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane

C18H26BNO3 — CID 164650010

IUPAC6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC1(C)OB(c2ccccc2CN2CC3(COC3)C2)OC1(C)C
InChIInChI=1S/C18H26BNO3/c1-16(2)17(3,4)23-19(22-16)15-8-6-5-7-14(15)9-20-10-18(11-20)12-21-13-18/h5-8H,9-13H2,1-4H3
InChIKeyVFRPXUVYUOQLPD-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.82
Rot. Bonds3

About 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane

6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 164650010) has the molecular formula C18H26BNO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID164650010
Molecular FormulaC18H26BNO3
Molecular Weight315.22 g/mol
Exact Mass315.20
IUPAC Name6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC1(C)OB(c2ccccc2CN2CC3(COC3)C2)OC1(C)C
InChIInChI=1S/C18H26BNO3/c1-16(2)17(3,4)23-19(22-16)15-8-6-5-7-14(15)9-20-10-18(11-20)12-21-13-18/h5-8H,9-13H2,1-4H3
InChIKeyVFRPXUVYUOQLPD-UHFFFAOYSA-N
XLogP1.82
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane 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

1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine
CID 102196599
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 11143376
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione
CID 112747255
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
2-[2-(cyclobutyloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663015
4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 53216804
N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole
CID 132569896

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane (CID 164650010) is 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane is CC1(C)OB(c2ccccc2CN2CC3(COC3)C2)OC1(C)C.
What is the InChIKey of 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is VFRPXUVYUOQLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO3/c1-16(2)17(3,4)23-19(22-16)15-8-6-5-7-14(15)9-20-10-18(11-20)12-21-13-18/h5-8H,9-13H2,1-4H3.
What are the key properties of 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 315.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 164650010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).