tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate

C16H24BFN2O4 — CID 53398548

IUPACtert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1F
InChIInChI=1S/C16H24BFN2O4/c1-14(2,3)22-13(21)20-11-8-10(9-19-12(11)18)17-23-15(4,5)16(6,7)24-17/h8-9H,1-7H3,(H,20,21)
InChIKeyWDSXXXQAKHAZAY-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate

tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate (PubChem CID 53398548) has the molecular formula C16H24BFN2O4 and a molecular weight of 338.19 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
PubChem CID53398548
Molecular FormulaC16H24BFN2O4
Molecular Weight338.19 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1F
InChIInChI=1S/C16H24BFN2O4/c1-14(2,3)22-13(21)20-11-8-10(9-19-12(11)18)17-23-15(4,5)16(6,7)24-17/h8-9H,1-7H3,(H,20,21)
InChIKeyWDSXXXQAKHAZAY-UHFFFAOYSA-N
XLogP2.87
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate (CID 53398548) is tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
The InChIKey is WDSXXXQAKHAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFN2O4/c1-14(2,3)22-13(21)20-11-8-10(9-19-12(11)18)17-23-15(4,5)16(6,7)24-17/h8-9H,1-7H3,(H,20,21).
What are the key properties of tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate has a molecular weight of 338.19 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 53398548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).