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

C18H27BN2O3 — CID 99738265

IUPAC[(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCN1CCN[C@H](C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-6-13(7-9-14)16(22)15-12-21(5)11-10-20-15/h6-9,15,20H,10-12H2,1-5H3/t15-/m0/s1
InChIKeyKEKALFRAHPUJQM-HNNXBMFYSA-N
MW330.24 g/mol
LogP1.07
Rot. Bonds3

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

[(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 99738265) has the molecular formula C18H27BN2O3 and a molecular weight of 330.24 g/mol. Its IUPAC name is [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID99738265
Molecular FormulaC18H27BN2O3
Molecular Weight330.24 g/mol
Exact Mass330.21
IUPAC Name[(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCN1CCN[C@H](C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-6-13(7-9-14)16(22)15-12-21(5)11-10-20-15/h6-9,15,20H,10-12H2,1-5H3/t15-/m0/s1
InChIKeyKEKALFRAHPUJQM-HNNXBMFYSA-N
XLogP1.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl)-(4-methylpiperazin-2-yl)methanone
CID 116919783
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 147547852
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731232
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 53415979
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731138
6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 172647443
(2R)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092276
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162386659

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 99738265) is [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CN1CCN[C@H](C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is KEKALFRAHPUJQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-6-13(7-9-14)16(22)15-12-21(5)11-10-20-15/h6-9,15,20H,10-12H2,1-5H3/t15-/m0/s1.
What are the key properties of [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
[(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 330.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 99738265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).