methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate

C20H28BF2NO4 — CID 140821319

IUPACmethyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1
InChIInChI=1S/C20H28BF2NO4/c1-19(2)20(3,4)28-21(27-19)14-11-15(22)18(16(23)12-14)24-8-6-13(7-9-24)10-17(25)26-5/h11-13H,6-10H2,1-5H3
InChIKeyPHMIHSXMKNWHLC-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate

methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate (PubChem CID 140821319) has the molecular formula C20H28BF2NO4 and a molecular weight of 395.26 g/mol. Its IUPAC name is methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate
PubChem CID140821319
Molecular FormulaC20H28BF2NO4
Molecular Weight395.26 g/mol
Exact Mass395.21
IUPAC Namemethyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1
InChIInChI=1S/C20H28BF2NO4/c1-19(2)20(3,4)28-21(27-19)14-11-15(22)18(16(23)12-14)24-8-6-13(7-9-24)10-17(25)26-5/h11-13H,6-10H2,1-5H3
InChIKeyPHMIHSXMKNWHLC-UHFFFAOYSA-N
XLogP3.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 140821318
[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731091
N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166009677
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 78057872
2-chloro-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 131743502
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
methyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 59354441
methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate
CID 174045918
N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
CID 99867431
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
(4-ethylpiperazin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731131
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate (CID 140821319) is methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1.
What is the InChIKey of methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate?
The InChIKey is PHMIHSXMKNWHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BF2NO4/c1-19(2)20(3,4)28-21(27-19)14-11-15(22)18(16(23)12-14)24-8-6-13(7-9-24)10-17(25)26-5/h11-13H,6-10H2,1-5H3.
What are the key properties of methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate?
methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate has a molecular weight of 395.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 140821319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).