(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride

C18H27BClFN2O3 — CID 176731114

IUPAC(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride
SMILESCC1(C)OB(c2ccc(C(=O)N3CCCC(N)C3)c(F)c2)OC1(C)C.Cl
InChIInChI=1S/C18H26BFN2O3.ClH/c1-17(2)18(3,4)25-19(24-17)12-7-8-14(15(20)10-12)16(23)22-9-5-6-13(21)11-22;/h7-8,10,13H,5-6,9,11,21H2,1-4H3;1H
InChIKeyZFFGCMCXBMXCSV-UHFFFAOYSA-N
MW384.69 g/mol
LogP2.11
Rot. Bonds2

About (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride (PubChem CID 176731114) has the molecular formula C18H27BClFN2O3 and a molecular weight of 384.69 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride
PubChem CID176731114
Molecular FormulaC18H27BClFN2O3
Molecular Weight384.69 g/mol
Exact Mass384.18
IUPAC Name(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride
SMILESCC1(C)OB(c2ccc(C(=O)N3CCCC(N)C3)c(F)c2)OC1(C)C.Cl
InChIInChI=1S/C18H26BFN2O3.ClH/c1-17(2)18(3,4)25-19(24-17)12-7-8-14(15(20)10-12)16(23)22-9-5-6-13(21)11-22;/h7-8,10,13H,5-6,9,11,21H2,1-4H3;1H
InChIKeyZFFGCMCXBMXCSV-UHFFFAOYSA-N
XLogP2.11
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.69
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride 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

[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731091
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 164886377
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731138
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 176731070
tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate
CID 176731103
(3-aminopiperidin-1-yl)-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119377764
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 176731092
(4-ethylpiperazin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731131
[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731519
(3-aminopyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731521
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride (CID 176731114) is (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride is CC1(C)OB(c2ccc(C(=O)N3CCCC(N)C3)c(F)c2)OC1(C)C.Cl.
What is the InChIKey of (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride?
The InChIKey is ZFFGCMCXBMXCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BFN2O3.ClH/c1-17(2)18(3,4)25-19(24-17)12-7-8-14(15(20)10-12)16(23)22-9-5-6-13(21)11-22;/h7-8,10,13H,5-6,9,11,21H2,1-4H3;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride has a molecular weight of 384.69 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 176731114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).