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

C21H33BN2O4 — CID 133058705

IUPACtert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-13-12-23-17(14-24)15-8-10-16(11-9-15)22-27-20(4,5)21(6,7)28-22/h8-11,17,23H,12-14H2,1-7H3/t17-/m1/s1
InChIKeyUJUGPFBGYDQLHO-QGZVFWFLSA-N
MW388.32 g/mol
LogP2.87
Rot. Bonds2

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

tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 133058705) has the molecular formula C21H33BN2O4 and a molecular weight of 388.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID133058705
Molecular FormulaC21H33BN2O4
Molecular Weight388.32 g/mol
Exact Mass388.25
IUPAC Nametert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-13-12-23-17(14-24)15-8-10-16(11-9-15)22-27-20(4,5)21(6,7)28-22/h8-11,17,23H,12-14H2,1-7H3/t17-/m1/s1
InChIKeyUJUGPFBGYDQLHO-QGZVFWFLSA-N
XLogP2.87
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 52.87
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 (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
tert-butyl 3-(furan-3-yl)piperazine-1-carboxylate
CID 131227560
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 147232508
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfinylazetidine-1-carboxylate
CID 90400585
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate
CID 176583084
tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 91666765
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate (CID 133058705) is tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is UJUGPFBGYDQLHO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-13-12-23-17(14-24)15-8-10-16(11-9-15)22-27-20(4,5)21(6,7)28-22/h8-11,17,23H,12-14H2,1-7H3/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 388.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 133058705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).