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

C16H25BN2O2 — CID 133060458

IUPAC(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC1(C)OB(c2ccc([C@H]3CNCCN3)cc2)OC1(C)C
InChIInChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)14-11-18-9-10-19-14/h5-8,14,18-19H,9-11H2,1-4H3/t14-/m1/s1
InChIKeyYWNDYZBVYXFWHH-CQSZACIVSA-N
MW288.20 g/mol
LogP1.22
Rot. Bonds2

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

(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 133060458) has the molecular formula C16H25BN2O2 and a molecular weight of 288.20 g/mol. Its IUPAC name is (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
PubChem CID133060458
Molecular FormulaC16H25BN2O2
Molecular Weight288.20 g/mol
Exact Mass288.20
IUPAC Name(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC1(C)OB(c2ccc([C@H]3CNCCN3)cc2)OC1(C)C
InChIInChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)14-11-18-9-10-19-14/h5-8,14,18-19H,9-11H2,1-4H3/t14-/m1/s1
InChIKeyYWNDYZBVYXFWHH-CQSZACIVSA-N
XLogP1.22
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sbb059554
CID 7577789
2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
(2R,5R)-1-benzyl-5-methyl-2-nonylpiperazine
CID 71625084
1-[[2-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 101542754
1-[[3-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 168298217
1-[[4-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane
CID 168298610
1-[[4-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane
CID 168299519
1-[[3-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 168299756
ST081399
CID 7577799
1-Methyl-4-{[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
CID 11023499
1-{[4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
CID 18525779
4-((4-Methylpiperazin-1-yl)methyl)phenylboronic acid pinacol ester
CID 46739039

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The IUPAC name of (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 133060458) is (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.
What is the SMILES notation for (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The canonical SMILES for (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CC1(C)OB(c2ccc([C@H]3CNCCN3)cc2)OC1(C)C.
What is the InChIKey of (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The InChIKey is YWNDYZBVYXFWHH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)14-11-18-9-10-19-14/h5-8,14,18-19H,9-11H2,1-4H3/t14-/m1/s1.
What are the key properties of (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 288.20 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 133060458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).