[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid

C14H22BNO4 — CID 74889329

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(B(O)O)cc1
InChIInChI=1S/C14H22BNO4/c1-5-10-16(13(17)20-14(2,3)4)12-8-6-11(7-9-12)15(18)19/h6-9,18-19H,5,10H2,1-4H3
InChIKeyBRWQBZOIHHLYAX-UHFFFAOYSA-N
MW279.15 g/mol
LogP1.52
Rot. Bonds4

About [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid

[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid (PubChem CID 74889329) has the molecular formula C14H22BNO4 and a molecular weight of 279.15 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid
PubChem CID74889329
Molecular FormulaC14H22BNO4
Molecular Weight279.15 g/mol
Exact Mass279.16
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(B(O)O)cc1
InChIInChI=1S/C14H22BNO4/c1-5-10-16(13(17)20-14(2,3)4)12-8-6-11(7-9-12)15(18)19/h6-9,18-19H,5,10H2,1-4H3
InChIKeyBRWQBZOIHHLYAX-UHFFFAOYSA-N
XLogP1.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid (CID 74889329) is [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid is CCCN(C(=O)OC(C)(C)C)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid?
The InChIKey is BRWQBZOIHHLYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4/c1-5-10-16(13(17)20-14(2,3)4)12-8-6-11(7-9-12)15(18)19/h6-9,18-19H,5,10H2,1-4H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid?
[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid has a molecular weight of 279.15 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid is sourced from PubChem (CID 74889329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).