tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H33BFNO5 — CID 170717710

IUPACtert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)COC1(C)C
InChIInChI=1S/C22H33BFNO5/c1-19(2,3)28-18(26)25-17(13-27-22(25,8)9)14-10-11-15(16(24)12-14)23-29-20(4,5)21(6,7)30-23/h10-12,17H,13H2,1-9H3
InChIKeyKSUDCVOFCGLCOH-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 170717710) has the molecular formula C22H33BFNO5 and a molecular weight of 421.32 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID170717710
Molecular FormulaC22H33BFNO5
Molecular Weight421.32 g/mol
Exact Mass421.24
IUPAC Nametert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)COC1(C)C
InChIInChI=1S/C22H33BFNO5/c1-19(2,3)28-18(26)25-17(13-27-22(25,8)9)14-10-11-15(16(24)12-14)23-29-20(4,5)21(6,7)30-23/h10-12,17H,13H2,1-9H3
InChIKeyKSUDCVOFCGLCOH-UHFFFAOYSA-N
XLogP4.17
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.17
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 tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 170717710) is tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KSUDCVOFCGLCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BFNO5/c1-19(2,3)28-18(26)25-17(13-27-22(25,8)9)14-10-11-15(16(24)12-14)23-29-20(4,5)21(6,7)30-23/h10-12,17H,13H2,1-9H3.
What are the key properties of tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 170717710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).