[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid

C17H22BFN2O6 — CID 155759436

IUPAC[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid
SMILESC=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)OB(O)O)C1
InChIInChI=1S/C17H22BFN2O6/c1-2-16(22)21-9-3-4-14(11-21)26-17(23)20-15(27-18(24)25)10-12-5-7-13(19)8-6-12/h2,5-8,14-15,24-25H,1,3-4,9-11H2,(H,20,23)/t14-,15+/m0/s1
InChIKeyHZDLINSDXDICTB-LSDHHAIUSA-N
MW380.18 g/mol
LogP0.58
Rot. Bonds7

About [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid

[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid (PubChem CID 155759436) has the molecular formula C17H22BFN2O6 and a molecular weight of 380.18 g/mol. Its IUPAC name is [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid
PubChem CID155759436
Molecular FormulaC17H22BFN2O6
Molecular Weight380.18 g/mol
Exact Mass380.16
IUPAC Name[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid
SMILESC=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)OB(O)O)C1
InChIInChI=1S/C17H22BFN2O6/c1-2-16(22)21-9-3-4-14(11-21)26-17(23)20-15(27-18(24)25)10-12-5-7-13(19)8-6-12/h2,5-8,14-15,24-25H,1,3-4,9-11H2,(H,20,23)/t14-,15+/m0/s1
InChIKeyHZDLINSDXDICTB-LSDHHAIUSA-N
XLogP0.58
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid
CID 174151121
[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584466
[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl] N-[(4-fluorophenyl)methyl]carbamate
CID 11978474
[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584513
[(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
[(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
[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 174151318
1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one
CID 142615177
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167833168
cyclopentyl-[3-[(4-fluorophenyl)methoxy]piperidin-1-yl]methanone
CID 46153645
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
(3R)-N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-hydroxypiperidine-1-carboxamide
CID 95969356

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid?
The IUPAC name of [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid (CID 155759436) is [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid.
What is the SMILES notation for [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid?
The canonical SMILES for [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid is C=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)OB(O)O)C1.
What is the InChIKey of [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid?
The InChIKey is HZDLINSDXDICTB-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22BFN2O6/c1-2-16(22)21-9-3-4-14(11-21)26-17(23)20-15(27-18(24)25)10-12-5-7-13(19)8-6-12/h2,5-8,14-15,24-25H,1,3-4,9-11H2,(H,20,23)/t14-,15+/m0/s1.
What are the key properties of [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid?
[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid has a molecular weight of 380.18 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid is sourced from PubChem (CID 155759436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).