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

C22H34BFN2O5 — CID 166461747

IUPACtert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34BFN2O5/c1-20(2,3)29-19(27)26-11-9-25(10-12-26)17-14-16(24)15(13-18(17)28-8)23-30-21(4,5)22(6,7)31-23/h13-14H,9-12H2,1-8H3
InChIKeyQEDSESHUYWLTSD-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.19
Rot. Bonds3

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

tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 166461747) has the molecular formula C22H34BFN2O5 and a molecular weight of 436.33 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID166461747
Molecular FormulaC22H34BFN2O5
Molecular Weight436.33 g/mol
Exact Mass436.25
IUPAC Nametert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34BFN2O5/c1-20(2,3)29-19(27)26-11-9-25(10-12-26)17-14-16(24)15(13-18(17)28-8)23-30-21(4,5)22(6,7)31-23/h13-14H,9-12H2,1-8H3
InChIKeyQEDSESHUYWLTSD-UHFFFAOYSA-N
XLogP3.19
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate
CID 164719700
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate
CID 140760038
tert-butyl 4-[2-[(dimethylamino)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166094743
tert-butyl 4-[2-(methylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760048
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-[6-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 148655506
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate (CID 166461747) is tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate is COc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is QEDSESHUYWLTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BFN2O5/c1-20(2,3)29-19(27)26-11-9-25(10-12-26)17-14-16(24)15(13-18(17)28-8)23-30-21(4,5)22(6,7)31-23/h13-14H,9-12H2,1-8H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 436.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166461747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).