[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid

C18H25BN2O5 — CID 174151121

IUPAC[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid
SMILESC=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](CCc2ccccc2)B(O)O)C1
InChIInChI=1S/C18H25BN2O5/c1-2-17(22)21-12-6-9-15(13-21)26-18(23)20-16(19(24)25)11-10-14-7-4-3-5-8-14/h2-5,7-8,15-16,24-25H,1,6,9-13H2,(H,20,23)/t15-,16-/m0/s1
InChIKeyISKCWLSVPKELJJ-HOTGVXAUSA-N
MW360.22 g/mol
LogP0.90
Rot. Bonds7

About [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid

[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid (PubChem CID 174151121) has the molecular formula C18H25BN2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid
PubChem CID174151121
Molecular FormulaC18H25BN2O5
Molecular Weight360.22 g/mol
Exact Mass360.19
IUPAC Name[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid
SMILESC=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](CCc2ccccc2)B(O)O)C1
InChIInChI=1S/C18H25BN2O5/c1-2-17(22)21-12-6-9-15(13-21)26-18(23)20-16(19(24)25)11-10-14-7-4-3-5-8-14/h2-5,7-8,15-16,24-25H,1,6,9-13H2,(H,20,23)/t15-,16-/m0/s1
InChIKeyISKCWLSVPKELJJ-HOTGVXAUSA-N
XLogP0.90
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid
CID 155759436
[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584513
[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid
CID 174151315
[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 174151318
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489
[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584466
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
[(1R)-1-[[(3S)-1-[4-[(8aR)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-cyano-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596260
[(1R)-2-phenyl-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596603
[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid
CID 142596388
1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane
CID 164539268
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid?
The IUPAC name of [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid (CID 174151121) is [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid.
What is the SMILES notation for [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid?
The canonical SMILES for [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid is C=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](CCc2ccccc2)B(O)O)C1.
What is the InChIKey of [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid?
The InChIKey is ISKCWLSVPKELJJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25BN2O5/c1-2-17(22)21-12-6-9-15(13-21)26-18(23)20-16(19(24)25)11-10-14-7-4-3-5-8-14/h2-5,7-8,15-16,24-25H,1,6,9-13H2,(H,20,23)/t15-,16-/m0/s1.
What are the key properties of [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid?
[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid has a molecular weight of 360.22 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid is sourced from PubChem (CID 174151121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).