[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol

C16H29BFNO3 — CID 171114481

IUPAC[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol
SMILESCC(CN1CCC(CO)CC1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H29BFNO3/c1-12(10-19-8-6-13(11-20)7-9-19)14(18)17-21-15(2,3)16(4,5)22-17/h13,20H,6-11H2,1-5H3
InChIKeyWOCJMTKDCQIUTO-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.57
Rot. Bonds4

About [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol

[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol (PubChem CID 171114481) has the molecular formula C16H29BFNO3 and a molecular weight of 313.22 g/mol. Its IUPAC name is [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol
PubChem CID171114481
Molecular FormulaC16H29BFNO3
Molecular Weight313.22 g/mol
Exact Mass313.22
IUPAC Name[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol
SMILESCC(CN1CCC(CO)CC1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H29BFNO3/c1-12(10-19-8-6-13(11-20)7-9-19)14(18)17-21-15(2,3)16(4,5)22-17/h13,20H,6-11H2,1-5H3
InChIKeyWOCJMTKDCQIUTO-UHFFFAOYSA-N
XLogP2.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol (CID 171114481) is [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol is CC(CN1CCC(CO)CC1)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol?
The InChIKey is WOCJMTKDCQIUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BFNO3/c1-12(10-19-8-6-13(11-20)7-9-19)14(18)17-21-15(2,3)16(4,5)22-17/h13,20H,6-11H2,1-5H3.
What are the key properties of [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol?
[1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol has a molecular weight of 313.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-yl]methanol is sourced from PubChem (CID 171114481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).