[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid

C17H25BN2O4 — CID 175584513

IUPAC[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
SMILESCC=CN1CCCC(OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1
InChIInChI=1S/C17H25BN2O4/c1-2-10-20-11-6-9-15(13-20)24-17(21)19-16(18(22)23)12-14-7-4-3-5-8-14/h2-5,7-8,10,15-16,22-23H,6,9,11-13H2,1H3,(H,19,21)/t15?,16-/m0/s1
InChIKeyAJBGOTJVFQNWHV-LYKKTTPLSA-N
MW332.21 g/mol
LogP1.33
Rot. Bonds6

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

[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid (PubChem CID 175584513) has the molecular formula C17H25BN2O4 and a molecular weight of 332.21 g/mol. Its IUPAC name is [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
PubChem CID175584513
Molecular FormulaC17H25BN2O4
Molecular Weight332.21 g/mol
Exact Mass332.19
IUPAC Name[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
SMILESCC=CN1CCCC(OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1
InChIInChI=1S/C17H25BN2O4/c1-2-10-20-11-6-9-15(13-20)24-17(21)19-16(18(22)23)12-14-7-4-3-5-8-14/h2-5,7-8,10,15-16,22-23H,6,9,11-13H2,1H3,(H,19,21)/t15?,16-/m0/s1
InChIKeyAJBGOTJVFQNWHV-LYKKTTPLSA-N
XLogP1.33
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 51.33
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

[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584466
[(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
[(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)-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
[(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
[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid
CID 155759436
[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid
CID 174151315
tert-butyl piperazine-1-carboxylate;cyclopentyl N-(1,2-diphenylethyl)carbamate
CID 143935501
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid (CID 175584513) is [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid is CC=CN1CCCC(OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1.
What is the InChIKey of [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The InChIKey is AJBGOTJVFQNWHV-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H25BN2O4/c1-2-10-20-11-6-9-15(13-20)24-17(21)19-16(18(22)23)12-14-7-4-3-5-8-14/h2-5,7-8,10,15-16,22-23H,6,9,11-13H2,1H3,(H,19,21)/t15?,16-/m0/s1.
What are the key properties of [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid has a molecular weight of 332.21 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 175584513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).