[4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid

C15H23BN4O4 — CID 59243374

IUPAC[4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
SMILES[H]/N=C/C(CN(Cc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C)=N\N
InChIInChI=1S/C15H23BN4O4/c1-15(2,3)24-14(21)20(10-13(8-17)19-18)9-11-4-6-12(7-5-11)16(22)23/h4-8,17,22-23H,9-10,18H2,1-3H3/b17-8+,19-13+
InChIKeyYZSYMQKDBKPFGK-JXHOJRNMSA-N
MW334.19 g/mol
LogP0.07
Rot. Bonds6

About [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid

[4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid (PubChem CID 59243374) has the molecular formula C15H23BN4O4 and a molecular weight of 334.19 g/mol. Its IUPAC name is [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
PubChem CID59243374
Molecular FormulaC15H23BN4O4
Molecular Weight334.19 g/mol
Exact Mass334.18
IUPAC Name[4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
SMILES[H]/N=C/C(CN(Cc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C)=N\N
InChIInChI=1S/C15H23BN4O4/c1-15(2,3)24-14(21)20(10-13(8-17)19-18)9-11-4-6-12(7-5-11)16(22)23/h4-8,17,22-23H,9-10,18H2,1-3H3/b17-8+,19-13+
InChIKeyYZSYMQKDBKPFGK-JXHOJRNMSA-N
XLogP0.07
TPSA132.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
CID 90876890
tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
CID 165471220
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210
tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate
CID 165468171
[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid
CID 74889329

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid (CID 59243374) is [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid is [H]/N=C/C(CN(Cc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C)=N\N.
What is the InChIKey of [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid?
The InChIKey is YZSYMQKDBKPFGK-JXHOJRNMSA-N. The full InChI is InChI=1S/C15H23BN4O4/c1-15(2,3)24-14(21)20(10-13(8-17)19-18)9-11-4-6-12(7-5-11)16(22)23/h4-8,17,22-23H,9-10,18H2,1-3H3/b17-8+,19-13+.
What are the key properties of [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid?
[4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid has a molecular weight of 334.19 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 59243374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).