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

C24H38BFN2O4 — CID 131743027

IUPACtert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1
InChIInChI=1S/C24H38BFN2O4/c1-22(2,3)30-21(29)27-15-17-10-12-28(13-11-17)16-18-8-9-19(14-20(18)26)25-31-23(4,5)24(6,7)32-25/h8-9,14,17H,10-13,15-16H2,1-7H3,(H,27,29)
InChIKeyTXKHQIPDQWWTIR-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.86
Rot. Bonds5

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

tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate (PubChem CID 131743027) has the molecular formula C24H38BFN2O4 and a molecular weight of 448.39 g/mol. Its IUPAC name is tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
PubChem CID131743027
Molecular FormulaC24H38BFN2O4
Molecular Weight448.39 g/mol
Exact Mass448.29
IUPAC Nametert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1
InChIInChI=1S/C24H38BFN2O4/c1-22(2,3)30-21(29)27-15-17-10-12-28(13-11-17)16-18-8-9-19(14-20(18)26)25-31-23(4,5)24(6,7)32-25/h8-9,14,17H,10-13,15-16H2,1-7H3,(H,27,29)
InChIKeyTXKHQIPDQWWTIR-UHFFFAOYSA-N
XLogP3.86
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
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-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 176906001
tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 99884489
tert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 91048658
tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
CID 66822312
1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine
CID 169422720
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[[1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 167718431
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
CID 146676052

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)phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate (CID 131743027) is tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1.
What is the InChIKey of tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is TXKHQIPDQWWTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BFN2O4/c1-22(2,3)30-21(29)27-15-17-10-12-28(13-11-17)16-18-8-9-19(14-20(18)26)25-31-23(4,5)24(6,7)32-25/h8-9,14,17H,10-13,15-16H2,1-7H3,(H,27,29).
What are the key properties of tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 448.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 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)phenyl]methyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 131743027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).