tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate

C24H36BFN2O5 — CID 170456807

IUPACtert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)Cc2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36BFN2O5/c1-16-15-27(11-12-28(16)21(30)31-22(2,3)4)20(29)13-17-9-10-18(26)14-19(17)25-32-23(5,6)24(7,8)33-25/h9-10,14,16H,11-13,15H2,1-8H3/t16-/m0/s1
InChIKeyIBGUXFMYQVBYSM-INIZCTEOSA-N
MW462.37 g/mol
LogP3.14
Rot. Bonds3

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

tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate (PubChem CID 170456807) has the molecular formula C24H36BFN2O5 and a molecular weight of 462.37 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate
PubChem CID170456807
Molecular FormulaC24H36BFN2O5
Molecular Weight462.37 g/mol
Exact Mass462.27
IUPAC Nametert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)Cc2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36BFN2O5/c1-16-15-27(11-12-28(16)21(30)31-22(2,3)4)20(29)13-17-9-10-18(26)14-19(17)25-32-23(5,6)24(7,8)33-25/h9-10,14,16H,11-13,15H2,1-8H3/t16-/m0/s1
InChIKeyIBGUXFMYQVBYSM-INIZCTEOSA-N
XLogP3.14
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 ≤ 53.14
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

2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 170456821
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176516280
tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 169422712
tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate
CID 91650326
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 168510137
tert-butyl (2R)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180604
tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180601
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate
CID 170456698
2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456838

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate (CID 170456807) is tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)Cc2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IBGUXFMYQVBYSM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H36BFN2O5/c1-16-15-27(11-12-28(16)21(30)31-22(2,3)4)20(29)13-17-9-10-18(26)14-19(17)25-32-23(5,6)24(7,8)33-25/h9-10,14,16H,11-13,15H2,1-8H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 462.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170456807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).