(1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid

C15H30BNO3 — CID 141342684

IUPAC(1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
SMILESCC(C)CC(N)B(O)OC12CC(CCC1(C)O)C2(C)C
InChIInChI=1S/C15H30BNO3/c1-10(2)8-12(17)16(19)20-15-9-11(13(15,3)4)6-7-14(15,5)18/h10-12,18-19H,6-9,17H2,1-5H3
InChIKeyZDEMLSPJCUYKBA-UHFFFAOYSA-N
MW283.22 g/mol
LogP1.73
Rot. Bonds5

About (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid

(1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid (PubChem CID 141342684) has the molecular formula C15H30BNO3 and a molecular weight of 283.22 g/mol. Its IUPAC name is (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid.

Molecular Properties

Compound Name(1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
PubChem CID141342684
Molecular FormulaC15H30BNO3
Molecular Weight283.22 g/mol
Exact Mass283.23
IUPAC Name(1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
SMILESCC(C)CC(N)B(O)OC12CC(CCC1(C)O)C2(C)C
InChIInChI=1S/C15H30BNO3/c1-10(2)8-12(17)16(19)20-15-9-11(13(15,3)4)6-7-14(15,5)18/h10-12,18-19H,6-9,17H2,1-5H3
InChIKeyZDEMLSPJCUYKBA-UHFFFAOYSA-N
XLogP1.73
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 51.73
H-Bond Donors ≤ 53
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 (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid?
The IUPAC name of (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid (CID 141342684) is (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid.
What is the SMILES notation for (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid?
The canonical SMILES for (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid is CC(C)CC(N)B(O)OC12CC(CCC1(C)O)C2(C)C.
What is the InChIKey of (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid?
The InChIKey is ZDEMLSPJCUYKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BNO3/c1-10(2)8-12(17)16(19)20-15-9-11(13(15,3)4)6-7-14(15,5)18/h10-12,18-19H,6-9,17H2,1-5H3.
What are the key properties of (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid?
(1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid has a molecular weight of 283.22 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid is sourced from PubChem (CID 141342684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).