[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid

C17H24BFN2O4 — CID 175584466

IUPAC[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
SMILESCC=CN1CCCC(OC(=O)NC(Cc2ccc(F)cc2)B(O)O)C1
InChIInChI=1S/C17H24BFN2O4/c1-2-9-21-10-3-4-15(12-21)25-17(22)20-16(18(23)24)11-13-5-7-14(19)8-6-13/h2,5-9,15-16,23-24H,3-4,10-12H2,1H3,(H,20,22)
InChIKeyHSKWEJAHKJQPDH-UHFFFAOYSA-N
MW350.20 g/mol
LogP1.47
Rot. Bonds6

About [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid

[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid (PubChem CID 175584466) has the molecular formula C17H24BFN2O4 and a molecular weight of 350.20 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
PubChem CID175584466
Molecular FormulaC17H24BFN2O4
Molecular Weight350.20 g/mol
Exact Mass350.18
IUPAC Name[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
SMILESCC=CN1CCCC(OC(=O)NC(Cc2ccc(F)cc2)B(O)O)C1
InChIInChI=1S/C17H24BFN2O4/c1-2-9-21-10-3-4-15(12-21)25-17(22)20-16(18(23)24)11-13-5-7-14(19)8-6-13/h2,5-9,15-16,23-24H,3-4,10-12H2,1H3,(H,20,22)
InChIKeyHSKWEJAHKJQPDH-UHFFFAOYSA-N
XLogP1.47
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584513
[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid
CID 155759436
[(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 174000677
[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 174151318
[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid
CID 174151121
[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl] N-[(4-fluorophenyl)methyl]carbamate
CID 11978474
[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
CID 160767450
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 154639199
(3R)-N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-hydroxypiperidine-1-carboxamide
CID 95969356
[(3S)-1-(2-cyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 142596177
(1-methylpiperidin-4-yl) N-(4-fluorophenyl)carbamate
CID 5112796
(3R)-N-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97012359

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid (CID 175584466) is [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid is CC=CN1CCCC(OC(=O)NC(Cc2ccc(F)cc2)B(O)O)C1.
What is the InChIKey of [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The InChIKey is HSKWEJAHKJQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BFN2O4/c1-2-9-21-10-3-4-15(12-21)25-17(22)20-16(18(23)24)11-13-5-7-14(19)8-6-13/h2,5-9,15-16,23-24H,3-4,10-12H2,1H3,(H,20,22).
What are the key properties of [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid has a molecular weight of 350.20 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 175584466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).