2-aminoethylcarbamoyloxy(phenyl)borinic acid

C9H13BN2O3 — CID 140818132

IUPAC2-aminoethylcarbamoyloxy(phenyl)borinic acid
SMILESNCCNC(=O)OB(O)c1ccccc1
InChIInChI=1S/C9H13BN2O3/c11-6-7-12-9(13)15-10(14)8-4-2-1-3-5-8/h1-5,14H,6-7,11H2,(H,12,13)
InChIKeyJVMQRTXIYMCIDP-UHFFFAOYSA-N
MW208.03 g/mol
LogP-0.94
Rot. Bonds4

About 2-aminoethylcarbamoyloxy(phenyl)borinic acid

2-aminoethylcarbamoyloxy(phenyl)borinic acid (PubChem CID 140818132) has the molecular formula C9H13BN2O3 and a molecular weight of 208.03 g/mol. Its IUPAC name is 2-aminoethylcarbamoyloxy(phenyl)borinic acid.

Molecular Properties

Compound Name2-aminoethylcarbamoyloxy(phenyl)borinic acid
PubChem CID140818132
Molecular FormulaC9H13BN2O3
Molecular Weight208.03 g/mol
Exact Mass208.10
IUPAC Name2-aminoethylcarbamoyloxy(phenyl)borinic acid
SMILESNCCNC(=O)OB(O)c1ccccc1
InChIInChI=1S/C9H13BN2O3/c11-6-7-12-9(13)15-10(14)8-4-2-1-3-5-8/h1-5,14H,6-7,11H2,(H,12,13)
InChIKeyJVMQRTXIYMCIDP-UHFFFAOYSA-N
XLogP-0.94
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.03
LogP ≤ 5-0.94
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 2-aminoethylcarbamoyloxy(phenyl)borinic acid?
The IUPAC name of 2-aminoethylcarbamoyloxy(phenyl)borinic acid (CID 140818132) is 2-aminoethylcarbamoyloxy(phenyl)borinic acid.
What is the SMILES notation for 2-aminoethylcarbamoyloxy(phenyl)borinic acid?
The canonical SMILES for 2-aminoethylcarbamoyloxy(phenyl)borinic acid is NCCNC(=O)OB(O)c1ccccc1.
What is the InChIKey of 2-aminoethylcarbamoyloxy(phenyl)borinic acid?
The InChIKey is JVMQRTXIYMCIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O3/c11-6-7-12-9(13)15-10(14)8-4-2-1-3-5-8/h1-5,14H,6-7,11H2,(H,12,13).
What are the key properties of 2-aminoethylcarbamoyloxy(phenyl)borinic acid?
2-aminoethylcarbamoyloxy(phenyl)borinic acid has a molecular weight of 208.03 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylcarbamoyloxy(phenyl)borinic acid is sourced from PubChem (CID 140818132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).