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

C19H27BFNO3 — CID 171112567

IUPAC1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidin-3-ol
SMILESCC1(C)OB(C(F)=C(CN2CCC(O)C2)c2ccccc2)OC1(C)C
InChIInChI=1S/C19H27BFNO3/c1-18(2)19(3,4)25-20(24-18)17(21)16(14-8-6-5-7-9-14)13-22-11-10-15(23)12-22/h5-9,15,23H,10-13H2,1-4H3
InChIKeyXMUYCDQLWUXZEN-UHFFFAOYSA-N
MW347.24 g/mol
LogP3.07
Rot. Bonds4

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

1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidin-3-ol (PubChem CID 171112567) has the molecular formula C19H27BFNO3 and a molecular weight of 347.24 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]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidin-3-ol
PubChem CID171112567
Molecular FormulaC19H27BFNO3
Molecular Weight347.24 g/mol
Exact Mass347.21
IUPAC Name1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidin-3-ol
SMILESCC1(C)OB(C(F)=C(CN2CCC(O)C2)c2ccccc2)OC1(C)C
InChIInChI=1S/C19H27BFNO3/c1-18(2)19(3,4)25-20(24-18)17(21)16(14-8-6-5-7-9-14)13-22-11-10-15(23)12-22/h5-9,15,23H,10-13H2,1-4H3
InChIKeyXMUYCDQLWUXZEN-UHFFFAOYSA-N
XLogP3.07
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid
CID 171112476
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine
CID 171112430
(3R)-1-[(Z)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 86781785
1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112305
[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171112502
N'-[2-(3-hydroxypyrrolidin-1-yl)acetyl]benzohydrazide
CID 62916316
(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981090
1-(2-methyl-3-phenylprop-2-enyl)piperidin-3-ol
CID 127265628
[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
1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine
CID 171113364
(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 78963265

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]pyrrolidin-3-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]pyrrolidin-3-ol (CID 171112567) is 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidin-3-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]pyrrolidin-3-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]pyrrolidin-3-ol is CC1(C)OB(C(F)=C(CN2CCC(O)C2)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]pyrrolidin-3-ol?
The InChIKey is XMUYCDQLWUXZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFNO3/c1-18(2)19(3,4)25-20(24-18)17(21)16(14-8-6-5-7-9-14)13-22-11-10-15(23)12-22/h5-9,15,23H,10-13H2,1-4H3.
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]pyrrolidin-3-ol?
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidin-3-ol has a molecular weight of 347.24 g/mol, XLogP of 3.07, 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]pyrrolidin-3-ol is sourced from PubChem (CID 171112567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).