benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate

C21H29BFNO4 — CID 171111809

IUPACbenzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate
SMILESCC1(C)OB(C(F)=CC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C
InChIInChI=1S/C21H29BFNO4/c1-20(2)21(3,4)28-22(27-20)18(23)14-16-10-12-24(13-11-16)19(25)26-15-17-8-6-5-7-9-17/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyKPPCEFGEBMGFNX-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.52
Rot. Bonds4

About benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate

benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate (PubChem CID 171111809) has the molecular formula C21H29BFNO4 and a molecular weight of 389.28 g/mol. Its IUPAC name is benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate
PubChem CID171111809
Molecular FormulaC21H29BFNO4
Molecular Weight389.28 g/mol
Exact Mass389.22
IUPAC Namebenzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate
SMILESCC1(C)OB(C(F)=CC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C
InChIInChI=1S/C21H29BFNO4/c1-20(2)21(3,4)28-22(27-20)18(23)14-16-10-12-24(13-11-16)19(25)26-15-17-8-6-5-7-9-17/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyKPPCEFGEBMGFNX-UHFFFAOYSA-N
XLogP4.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
CID 171110489
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate
CID 171113306
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate
CID 143775945

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate (CID 171111809) is benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate is CC1(C)OB(C(F)=CC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C.
What is the InChIKey of benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate?
The InChIKey is KPPCEFGEBMGFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BFNO4/c1-20(2)21(3,4)28-22(27-20)18(23)14-16-10-12-24(13-11-16)19(25)26-15-17-8-6-5-7-9-17/h5-9,14,16H,10-13,15H2,1-4H3.
What are the key properties of benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate?
benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate has a molecular weight of 389.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 171111809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).