(2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

C20H33BN2O2 — CID 166092940

IUPAC(2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC(C)[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCN1C
InChIInChI=1S/C20H33BN2O2/c1-15(2)18-14-23(13-12-22(18)7)17-10-8-16(9-11-17)21-24-19(3,4)20(5,6)25-21/h8-11,15,18H,12-14H2,1-7H3/t18-/m1/s1
InChIKeyFUZQLIRNPFMCAP-GOSISDBHSA-N
MW344.31 g/mol
LogP2.76
Rot. Bonds3

About (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

(2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 166092940) has the molecular formula C20H33BN2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name(2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
PubChem CID166092940
Molecular FormulaC20H33BN2O2
Molecular Weight344.31 g/mol
Exact Mass344.26
IUPAC Name(2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC(C)[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCN1C
InChIInChI=1S/C20H33BN2O2/c1-15(2)18-14-23(13-12-22(18)7)17-10-8-16(9-11-17)21-24-19(3,4)20(5,6)25-21/h8-11,15,18H,12-14H2,1-7H3/t18-/m1/s1
InChIKeyFUZQLIRNPFMCAP-GOSISDBHSA-N
XLogP2.76
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The IUPAC name of (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 166092940) is (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.
What is the SMILES notation for (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The canonical SMILES for (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CC(C)[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCN1C.
What is the InChIKey of (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The InChIKey is FUZQLIRNPFMCAP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33BN2O2/c1-15(2)18-14-23(13-12-22(18)7)17-10-8-16(9-11-17)21-24-19(3,4)20(5,6)25-21/h8-11,15,18H,12-14H2,1-7H3/t18-/m1/s1.
What are the key properties of (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
(2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 344.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 166092940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).