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

C24H37BN2O4S — CID 170804080

IUPACtert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=C(CS)B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C24H37BN2O4S/c1-22(2,3)29-21(28)27-14-12-26(13-15-27)20-10-8-18(9-11-20)16-19(17-32)25-30-23(4,5)24(6,7)31-25/h8-11,16,32H,12-15,17H2,1-7H3
InChIKeyKECVJRNKNNLEHL-UHFFFAOYSA-N
MW460.45 g/mol
LogP4.69
Rot. Bonds4

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

tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate (PubChem CID 170804080) has the molecular formula C24H37BN2O4S and a molecular weight of 460.45 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate
PubChem CID170804080
Molecular FormulaC24H37BN2O4S
Molecular Weight460.45 g/mol
Exact Mass460.26
IUPAC Nametert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=C(CS)B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C24H37BN2O4S/c1-22(2,3)29-21(28)27-14-12-26(13-15-27)20-10-8-18(9-11-20)16-19(17-32)25-30-23(4,5)24(6,7)31-25/h8-11,16,32H,12-15,17H2,1-7H3
InChIKeyKECVJRNKNNLEHL-UHFFFAOYSA-N
XLogP4.69
TPSA51.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 66917501
tert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]furan-2-yl]piperazine-1-carboxylate
CID 171111347
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
N-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170803510
tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727
2-methyl-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-one
CID 170803599
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
ethyl 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803811
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate (CID 170804080) is tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=C(CS)B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate?
The InChIKey is KECVJRNKNNLEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BN2O4S/c1-22(2,3)29-21(28)27-14-12-26(13-15-27)20-10-8-18(9-11-20)16-19(17-32)25-30-23(4,5)24(6,7)31-25/h8-11,16,32H,12-15,17H2,1-7H3.
What are the key properties of tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate has a molecular weight of 460.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170804080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).