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

C23H37BN2O6S — CID 165180601

IUPACtert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1
InChIInChI=1S/C23H37BN2O6S/c1-16-12-18(24-31-22(6,7)23(8,9)32-24)14-19(13-16)33(28,29)25-10-11-26(17(2)15-25)20(27)30-21(3,4)5/h12-14,17H,10-11,15H2,1-9H3/t17-/m0/s1
InChIKeyKFLYLOJVTMDMDV-KRWDZBQOSA-N
MW480.44 g/mol
LogP2.92
Rot. Bonds3

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

tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 165180601) has the molecular formula C23H37BN2O6S and a molecular weight of 480.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID165180601
Molecular FormulaC23H37BN2O6S
Molecular Weight480.44 g/mol
Exact Mass480.25
IUPAC Nametert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1
InChIInChI=1S/C23H37BN2O6S/c1-16-12-18(24-31-22(6,7)23(8,9)32-24)14-19(13-16)33(28,29)25-10-11-26(17(2)15-25)20(27)30-21(3,4)5/h12-14,17H,10-11,15H2,1-9H3/t17-/m0/s1
InChIKeyKFLYLOJVTMDMDV-KRWDZBQOSA-N
XLogP2.92
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.92
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 (2R)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180604
1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine
CID 165180656
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine
CID 165180642
tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate
CID 170459178
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
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 2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 71634951
tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 97177083
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 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is KFLYLOJVTMDMDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H37BN2O6S/c1-16-12-18(24-31-22(6,7)23(8,9)32-24)14-19(13-16)33(28,29)25-10-11-26(17(2)15-25)20(27)30-21(3,4)5/h12-14,17H,10-11,15H2,1-9H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 480.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 165180601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).