tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate

C22H32BFN2O6 — CID 151571863

IUPACtert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@]1(C)COC(=O)N1c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C22H32BFN2O6/c1-19(2,3)30-17(27)25(9)22(8)13-29-18(28)26(22)14-10-11-15(16(24)12-14)23-31-20(4,5)21(6,7)32-23/h10-12H,13H2,1-9H3/t22-/m0/s1
InChIKeyQEPRPHJGAWJHIX-QFIPXVFZSA-N
MW450.32 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate

tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate (PubChem CID 151571863) has the molecular formula C22H32BFN2O6 and a molecular weight of 450.32 g/mol. Its IUPAC name is tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate
PubChem CID151571863
Molecular FormulaC22H32BFN2O6
Molecular Weight450.32 g/mol
Exact Mass450.23
IUPAC Nametert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@]1(C)COC(=O)N1c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C22H32BFN2O6/c1-19(2,3)30-17(27)25(9)22(8)13-29-18(28)26(22)14-10-11-15(16(24)12-14)23-31-20(4,5)21(6,7)32-23/h10-12H,13H2,1-9H3/t22-/m0/s1
InChIKeyQEPRPHJGAWJHIX-QFIPXVFZSA-N
XLogP3.66
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 53.66
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 tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate (CID 151571863) is tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@]1(C)COC(=O)N1c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate?
The InChIKey is QEPRPHJGAWJHIX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H32BFN2O6/c1-19(2,3)30-17(27)25(9)22(8)13-29-18(28)26(22)14-10-11-15(16(24)12-14)23-31-20(4,5)21(6,7)32-23/h10-12H,13H2,1-9H3/t22-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate?
tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate has a molecular weight of 450.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 151571863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).