3-aminopropylcarbamoyloxy(phenyl)borinic acid

C10H15BN2O3 — CID 140818131

IUPAC3-aminopropylcarbamoyloxy(phenyl)borinic acid
SMILESNCCCNC(=O)OB(O)c1ccccc1
InChIInChI=1S/C10H15BN2O3/c12-7-4-8-13-10(14)16-11(15)9-5-2-1-3-6-9/h1-3,5-6,15H,4,7-8,12H2,(H,13,14)
InChIKeyYBXQIIFBROABGD-UHFFFAOYSA-N
MW222.05 g/mol
LogP-0.55
Rot. Bonds5

About 3-aminopropylcarbamoyloxy(phenyl)borinic acid

3-aminopropylcarbamoyloxy(phenyl)borinic acid (PubChem CID 140818131) has the molecular formula C10H15BN2O3 and a molecular weight of 222.05 g/mol. Its IUPAC name is 3-aminopropylcarbamoyloxy(phenyl)borinic acid.

Molecular Properties

Compound Name3-aminopropylcarbamoyloxy(phenyl)borinic acid
PubChem CID140818131
Molecular FormulaC10H15BN2O3
Molecular Weight222.05 g/mol
Exact Mass222.12
IUPAC Name3-aminopropylcarbamoyloxy(phenyl)borinic acid
SMILESNCCCNC(=O)OB(O)c1ccccc1
InChIInChI=1S/C10H15BN2O3/c12-7-4-8-13-10(14)16-11(15)9-5-2-1-3-6-9/h1-3,5-6,15H,4,7-8,12H2,(H,13,14)
InChIKeyYBXQIIFBROABGD-UHFFFAOYSA-N
XLogP-0.55
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropylcarbamoyloxy(phenyl)borinic acid?
The IUPAC name of 3-aminopropylcarbamoyloxy(phenyl)borinic acid (CID 140818131) is 3-aminopropylcarbamoyloxy(phenyl)borinic acid.
What is the SMILES notation for 3-aminopropylcarbamoyloxy(phenyl)borinic acid?
The canonical SMILES for 3-aminopropylcarbamoyloxy(phenyl)borinic acid is NCCCNC(=O)OB(O)c1ccccc1.
What is the InChIKey of 3-aminopropylcarbamoyloxy(phenyl)borinic acid?
The InChIKey is YBXQIIFBROABGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN2O3/c12-7-4-8-13-10(14)16-11(15)9-5-2-1-3-6-9/h1-3,5-6,15H,4,7-8,12H2,(H,13,14).
What are the key properties of 3-aminopropylcarbamoyloxy(phenyl)borinic acid?
3-aminopropylcarbamoyloxy(phenyl)borinic acid has a molecular weight of 222.05 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropylcarbamoyloxy(phenyl)borinic acid is sourced from PubChem (CID 140818131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).