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

C15H24BNO4 — CID 58343957

IUPAC[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
SMILESCN(CCCc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BNO4/c1-15(2,3)21-14(18)17(4)11-5-6-12-7-9-13(10-8-12)16(19)20/h7-10,19-20H,5-6,11H2,1-4H3
InChIKeyMXQTYYFZHNYYBA-UHFFFAOYSA-N
MW293.17 g/mol
LogP1.17
Rot. Bonds5

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

[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid (PubChem CID 58343957) has the molecular formula C15H24BNO4 and a molecular weight of 293.17 g/mol. Its IUPAC name is [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
PubChem CID58343957
Molecular FormulaC15H24BNO4
Molecular Weight293.17 g/mol
Exact Mass293.18
IUPAC Name[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
SMILESCN(CCCc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BNO4/c1-15(2,3)21-14(18)17(4)11-5-6-12-7-9-13(10-8-12)16(19)20/h7-10,19-20H,5-6,11H2,1-4H3
InChIKeyMXQTYYFZHNYYBA-UHFFFAOYSA-N
XLogP1.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-(2-hydroxyethyl)-N-methylanilino]propyl]-N-methylcarbamate
CID 164520133
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid
CID 74889329
[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid
CID 174097249
tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate
CID 58108870
[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
CID 155897484
tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
CID 91391747
[4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid
CID 123771530
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
CID 22475482
[4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 59243374

Frequently Asked Questions

What is the IUPAC name of [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid?
The IUPAC name of [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid (CID 58343957) is [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid.
What is the SMILES notation for [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid?
The canonical SMILES for [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid is CN(CCCc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid?
The InChIKey is MXQTYYFZHNYYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO4/c1-15(2,3)21-14(18)17(4)11-5-6-12-7-9-13(10-8-12)16(19)20/h7-10,19-20H,5-6,11H2,1-4H3.
What are the key properties of [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid?
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid has a molecular weight of 293.17 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid is sourced from PubChem (CID 58343957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).