[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid

C14H21BN2O4 — CID 67328274

IUPAC[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)NC=CCCc1cc(B(O)O)ccn1
InChIInChI=1S/C14H21BN2O4/c1-14(2,3)21-13(18)17-8-5-4-6-12-10-11(15(19)20)7-9-16-12/h5,7-10,19-20H,4,6H2,1-3H3,(H,17,18)
InChIKeyJDMPSUGOTJEFHH-UHFFFAOYSA-N
MW292.14 g/mol
LogP0.73
Rot. Bonds5

About [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid

[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid (PubChem CID 67328274) has the molecular formula C14H21BN2O4 and a molecular weight of 292.14 g/mol. Its IUPAC name is [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid
PubChem CID67328274
Molecular FormulaC14H21BN2O4
Molecular Weight292.14 g/mol
Exact Mass292.16
IUPAC Name[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)NC=CCCc1cc(B(O)O)ccn1
InChIInChI=1S/C14H21BN2O4/c1-14(2,3)21-13(18)17-8-5-4-6-12-10-11(15(19)20)7-9-16-12/h5,7-10,19-20H,4,6H2,1-3H3,(H,17,18)
InChIKeyJDMPSUGOTJEFHH-UHFFFAOYSA-N
XLogP0.73
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 50.73
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

5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid
CID 175357023
tert-butyl N-[(Z)-3-phenylprop-1-enyl]carbamate
CID 11983772
[8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid
CID 150878167
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
[2-[(1R)-1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-pyridinyl]boronic acid
CID 163278196
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate
CID 170490901
[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
CID 86767368
tert-butyl N-[(1E,3E)-deca-1,3-dienyl]carbamate
CID 132585355
tert-butyl N-[2-(2-hydroxyphenyl)ethenyl]carbamate
CID 175281086
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 71513150
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
CID 123302805
tert-butyl N-[(E)-3-indol-1-ylprop-1-enyl]carbamate
CID 132507563

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid?
The IUPAC name of [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid (CID 67328274) is [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid.
What is the SMILES notation for [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid?
The canonical SMILES for [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid is CC(C)(C)OC(=O)NC=CCCc1cc(B(O)O)ccn1.
What is the InChIKey of [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid?
The InChIKey is JDMPSUGOTJEFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O4/c1-14(2,3)21-13(18)17-8-5-4-6-12-10-11(15(19)20)7-9-16-12/h5,7-10,19-20H,4,6H2,1-3H3,(H,17,18).
What are the key properties of [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid?
[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid has a molecular weight of 292.14 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid is sourced from PubChem (CID 67328274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).