3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one

C21H30BNO4 — CID 164578976

IUPAC3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc(CN3CCC(CC4COC4)C3=O)cc2)OC1(C)C
InChIInChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)18-7-5-15(6-8-18)12-23-10-9-17(19(23)24)11-16-13-25-14-16/h5-8,16-17H,9-14H2,1-4H3
InChIKeyGVBGIZKPIBFSRO-UHFFFAOYSA-N
MW371.29 g/mol
LogP2.37
Rot. Bonds5

About 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one

3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 164578976) has the molecular formula C21H30BNO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID164578976
Molecular FormulaC21H30BNO4
Molecular Weight371.29 g/mol
Exact Mass371.23
IUPAC Name3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc(CN3CCC(CC4COC4)C3=O)cc2)OC1(C)C
InChIInChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)18-7-5-15(6-8-18)12-23-10-9-17(19(23)24)11-16-13-25-14-16/h5-8,16-17H,9-14H2,1-4H3
InChIKeyGVBGIZKPIBFSRO-UHFFFAOYSA-N
XLogP2.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one (CID 164578976) is 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one is CC1(C)OB(c2ccc(CN3CCC(CC4COC4)C3=O)cc2)OC1(C)C.
What is the InChIKey of 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is GVBGIZKPIBFSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)18-7-5-15(6-8-18)12-23-10-9-17(19(23)24)11-16-13-25-14-16/h5-8,16-17H,9-14H2,1-4H3.
What are the key properties of 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one?
3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 371.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 164578976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).