tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate

C24H36BFN2O5 — CID 176731103

IUPACtert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1
InChIInChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)27(8)17-10-9-13-28(15-17)20(29)18-12-11-16(14-19(18)26)25-32-23(4,5)24(6,7)33-25/h11-12,14,17H,9-10,13,15H2,1-8H3
InChIKeySSLLLLYBZDYOCF-UHFFFAOYSA-N
MW462.37 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 176731103) has the molecular formula C24H36BFN2O5 and a molecular weight of 462.37 g/mol. Its IUPAC name is tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate
PubChem CID176731103
Molecular FormulaC24H36BFN2O5
Molecular Weight462.37 g/mol
Exact Mass462.27
IUPAC Nametert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1
InChIInChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)27(8)17-10-9-13-28(15-17)20(29)18-12-11-16(14-19(18)26)25-32-23(4,5)24(6,7)33-25/h11-12,14,17H,9-10,13,15H2,1-8H3
InChIKeySSLLLLYBZDYOCF-UHFFFAOYSA-N
XLogP3.60
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 176731508
(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride
CID 176731114
[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731091
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 164886377
tert-butyl (3S)-3-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 176731154
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 176731070
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731138
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 97166802
tert-butyl N-methyl-N-[(3R)-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]carbamate
CID 97166798
tert-butyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 71646916
tert-butyl N-methyl-N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 71647229
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 176731092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate (CID 176731103) is tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1.
What is the InChIKey of tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is SSLLLLYBZDYOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)27(8)17-10-9-13-28(15-17)20(29)18-12-11-16(14-19(18)26)25-32-23(4,5)24(6,7)33-25/h11-12,14,17H,9-10,13,15H2,1-8H3.
What are the key properties of tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 462.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 176731103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).