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

C20H29BFNO3 — CID 171112563

IUPAC1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol
SMILESCC1(C)OB(C(F)=C(CN2CCC(O)CC2)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H29BFNO3/c1-19(2)20(3,4)26-21(25-19)18(22)17(15-8-6-5-7-9-15)14-23-12-10-16(24)11-13-23/h5-9,16,24H,10-14H2,1-4H3
InChIKeyUYEQHRAGHOVDNP-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.46
Rot. Bonds4

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

1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol (PubChem CID 171112563) has the molecular formula C20H29BFNO3 and a molecular weight of 361.27 g/mol. Its IUPAC name is 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol
PubChem CID171112563
Molecular FormulaC20H29BFNO3
Molecular Weight361.27 g/mol
Exact Mass361.22
IUPAC Name1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol
SMILESCC1(C)OB(C(F)=C(CN2CCC(O)CC2)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H29BFNO3/c1-19(2)20(3,4)26-21(25-19)18(22)17(15-8-6-5-7-9-15)14-23-12-10-16(24)11-13-23/h5-9,16,24H,10-14H2,1-4H3
InChIKeyUYEQHRAGHOVDNP-UHFFFAOYSA-N
XLogP3.46
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.46
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-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol?
The IUPAC name of 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol (CID 171112563) is 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol?
The canonical SMILES for 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol is CC1(C)OB(C(F)=C(CN2CCC(O)CC2)c2ccccc2)OC1(C)C.
What is the InChIKey of 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol?
The InChIKey is UYEQHRAGHOVDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BFNO3/c1-19(2)20(3,4)26-21(25-19)18(22)17(15-8-6-5-7-9-15)14-23-12-10-16(24)11-13-23/h5-9,16,24H,10-14H2,1-4H3.
What are the key properties of 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol?
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol has a molecular weight of 361.27 g/mol, XLogP of 3.46, 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-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol is sourced from PubChem (CID 171112563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).