2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane

C17H26BFN2O2 — CID 152690668

IUPAC2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane
SMILESC[C@@H]1CCCN1Cc1ccc(B2OCCN(C)CCO2)cc1F
InChIInChI=1S/C17H26BFN2O2/c1-14-4-3-7-21(14)13-15-5-6-16(12-17(15)19)18-22-10-8-20(2)9-11-23-18/h5-6,12,14H,3-4,7-11,13H2,1-2H3/t14-/m1/s1
InChIKeyZPMKKNLMAOJBIN-CQSZACIVSA-N
MW320.22 g/mol
LogP1.48
Rot. Bonds3

About 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane

2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane (PubChem CID 152690668) has the molecular formula C17H26BFN2O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane
PubChem CID152690668
Molecular FormulaC17H26BFN2O2
Molecular Weight320.22 g/mol
Exact Mass320.21
IUPAC Name2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane
SMILESC[C@@H]1CCCN1Cc1ccc(B2OCCN(C)CCO2)cc1F
InChIInChI=1S/C17H26BFN2O2/c1-14-4-3-7-21(14)13-15-5-6-16(12-17(15)19)18-22-10-8-20(2)9-11-23-18/h5-6,12,14H,3-4,7-11,13H2,1-2H3/t14-/m1/s1
InChIKeyZPMKKNLMAOJBIN-CQSZACIVSA-N
XLogP1.48
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 51.48
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 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane (CID 152690668) is 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane is C[C@@H]1CCCN1Cc1ccc(B2OCCN(C)CCO2)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane?
The InChIKey is ZPMKKNLMAOJBIN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26BFN2O2/c1-14-4-3-7-21(14)13-15-5-6-16(12-17(15)19)18-22-10-8-20(2)9-11-23-18/h5-6,12,14H,3-4,7-11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane?
2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane has a molecular weight of 320.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 152690668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).