2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

C14H21BFN3O2 — CID 166475247

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
SMILESCC1(C)OB(c2cnc(N3CC[C@H](F)C3)cn2)OC1(C)C
InChIInChI=1S/C14H21BFN3O2/c1-13(2)14(3,4)21-15(20-13)11-7-18-12(8-17-11)19-6-5-10(16)9-19/h7-8,10H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyKXPKUIDYGHYHGJ-JTQLQIEISA-N
MW293.15 g/mol
LogP1.32
Rot. Bonds2

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine (PubChem CID 166475247) has the molecular formula C14H21BFN3O2 and a molecular weight of 293.15 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
PubChem CID166475247
Molecular FormulaC14H21BFN3O2
Molecular Weight293.15 g/mol
Exact Mass293.17
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
SMILESCC1(C)OB(c2cnc(N3CC[C@H](F)C3)cn2)OC1(C)C
InChIInChI=1S/C14H21BFN3O2/c1-13(2)14(3,4)21-15(20-13)11-7-18-12(8-17-11)19-6-5-10(16)9-19/h7-8,10H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyKXPKUIDYGHYHGJ-JTQLQIEISA-N
XLogP1.32
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine (CID 166475247) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine is CC1(C)OB(c2cnc(N3CC[C@H](F)C3)cn2)OC1(C)C.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine?
The InChIKey is KXPKUIDYGHYHGJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21BFN3O2/c1-13(2)14(3,4)21-15(20-13)11-7-18-12(8-17-11)19-6-5-10(16)9-19/h7-8,10H,5-6,9H2,1-4H3/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine has a molecular weight of 293.15 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine is sourced from PubChem (CID 166475247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).