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

C19H27BClNO4 — CID 170991950

IUPAC[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1
InChIInChI=1S/C19H27BClNO4/c1-18(2)19(3,4)26-20(25-18)13-6-7-15(16(21)12-13)17(23)22-10-8-14(24-5)9-11-22/h6-7,12,14H,8-11H2,1-5H3
InChIKeyBREFYDIJTDJBPJ-UHFFFAOYSA-N
MW379.69 g/mol
LogP2.89
Rot. Bonds3

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

[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 170991950) has the molecular formula C19H27BClNO4 and a molecular weight of 379.69 g/mol. Its IUPAC name is [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone
PubChem CID170991950
Molecular FormulaC19H27BClNO4
Molecular Weight379.69 g/mol
Exact Mass379.17
IUPAC Name[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1
InChIInChI=1S/C19H27BClNO4/c1-18(2)19(3,4)26-20(25-18)13-6-7-15(16(21)12-13)17(23)22-10-8-14(24-5)9-11-22/h6-7,12,14H,8-11H2,1-5H3
InChIKeyBREFYDIJTDJBPJ-UHFFFAOYSA-N
XLogP2.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.69
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone 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

[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone
CID 176731186
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731232
(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611420
(4-amino-2-chlorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372653
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 167740168
[4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 59392654
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 164886377
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 166611421
(4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731437
(2-chloro-4-fluorophenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616295
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611419
[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731091

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone (CID 170991950) is [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone is COC1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1.
What is the InChIKey of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is BREFYDIJTDJBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BClNO4/c1-18(2)19(3,4)26-20(25-18)13-6-7-15(16(21)12-13)17(23)22-10-8-14(24-5)9-11-22/h6-7,12,14H,8-11H2,1-5H3.
What are the key properties of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 379.69 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 170991950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).