2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one

C25H31BN2O4 — CID 89183662

IUPAC2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one
SMILESC=C1CN(C)CC(=O)OB(c2ccc(OCC3CCN(c4c(C)cccc4C)C3)cc2)O1
InChIInChI=1S/C25H31BN2O4/c1-18-6-5-7-19(2)25(18)28-13-12-21(15-28)17-30-23-10-8-22(9-11-23)26-31-20(3)14-27(4)16-24(29)32-26/h5-11,21H,3,12-17H2,1-2,4H3
InChIKeyAZLLGHSTAVAEBF-UHFFFAOYSA-N
MW434.35 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one

2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one (PubChem CID 89183662) has the molecular formula C25H31BN2O4 and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one.

Molecular Properties

Compound Name2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one
PubChem CID89183662
Molecular FormulaC25H31BN2O4
Molecular Weight434.35 g/mol
Exact Mass434.24
IUPAC Name2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one
SMILESC=C1CN(C)CC(=O)OB(c2ccc(OCC3CCN(c4c(C)cccc4C)C3)cc2)O1
InChIInChI=1S/C25H31BN2O4/c1-18-6-5-7-19(2)25(18)28-13-12-21(15-28)17-30-23-10-8-22(9-11-23)26-31-20(3)14-27(4)16-24(29)32-26/h5-11,21H,3,12-17H2,1-2,4H3
InChIKeyAZLLGHSTAVAEBF-UHFFFAOYSA-N
XLogP2.92
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one?
The IUPAC name of 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one (CID 89183662) is 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one.
What is the SMILES notation for 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one?
The canonical SMILES for 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one is C=C1CN(C)CC(=O)OB(c2ccc(OCC3CCN(c4c(C)cccc4C)C3)cc2)O1.
What is the InChIKey of 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one?
The InChIKey is AZLLGHSTAVAEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN2O4/c1-18-6-5-7-19(2)25(18)28-13-12-21(15-28)17-30-23-10-8-22(9-11-23)26-31-20(3)14-27(4)16-24(29)32-26/h5-11,21H,3,12-17H2,1-2,4H3.
What are the key properties of 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one?
2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one has a molecular weight of 434.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-8-methylidene-1,3,6,2-dioxazaborocan-4-one is sourced from PubChem (CID 89183662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).