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

C18H29BN2O2 — CID 99738255

IUPAC(3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESCN1CCN[C@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)15-8-6-14(7-9-15)12-16-13-21(5)11-10-20-16/h6-9,16,20H,10-13H2,1-5H3/t16-/m1/s1
InChIKeyFUFLKGHSJWMHBW-MRXNPFEDSA-N
MW316.25 g/mol
LogP1.43
Rot. Bonds3

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

(3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (PubChem CID 99738255) has the molecular formula C18H29BN2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name(3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
PubChem CID99738255
Molecular FormulaC18H29BN2O2
Molecular Weight316.25 g/mol
Exact Mass316.23
IUPAC Name(3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESCN1CCN[C@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)15-8-6-14(7-9-15)12-16-13-21(5)11-10-20-16/h6-9,16,20H,10-13H2,1-5H3/t16-/m1/s1
InChIKeyFUFLKGHSJWMHBW-MRXNPFEDSA-N
XLogP1.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine with MolForge

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Related Compounds

1-Methyl-4-{[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
CID 11023499
2-Benzyl-1-methylpiperazine
CID 18669065
(R)-1-Boc-2-benzylpiperazine
CID 24820557
4-((4-Methylpiperazin-1-yl)methyl)phenylboronic acid pinacol ester
CID 46739039
1-Methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine
CID 46739725
(3s)-3-Benzyl-1-methylpiperazine
CID 51669717
Tert-butyl(((4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl))amine
CID 56737687
4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperidine hydrochloride
CID 86717372
(2S)-2-benzyl-1-butylpiperazine
CID 23723047
(3S)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 95399052
3-Benzyl-1-methylpiperazine
CID 15175836
2-(N-Cyclopropylaminomethyl)phenylboronic acid, pinacol ester
CID 46739236

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The IUPAC name of (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (CID 99738255) is (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.
What is the SMILES notation for (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The canonical SMILES for (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is CN1CCN[C@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The InChIKey is FUFLKGHSJWMHBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)15-8-6-14(7-9-15)12-16-13-21(5)11-10-20-16/h6-9,16,20H,10-13H2,1-5H3/t16-/m1/s1.
What are the key properties of (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
(3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine has a molecular weight of 316.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 99738255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).