CID 167532021

C16H29BNO3 — CID 167532021

IUPAC—
SMILESCC.CC.CCC(C)CNC(=O)c1ccc(O[B]O)cc1
InChIInChI=1S/C12H17BNO3.2C2H6/c1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)17-13-16;2*1-2/h4-7,9,16H,3,8H2,1-2H3,(H,14,15);2*1-2H3
InChIKeyRYRNIQTVBFWSMQ-UHFFFAOYSA-N
MW294.22 g/mol
LogP3.42
Rot. Bonds6

About CID 167532021

CID 167532021 (PubChem CID 167532021) has the molecular formula C16H29BNO3 and a molecular weight of 294.22 g/mol.

Molecular Properties

Compound NameCID 167532021
PubChem CID167532021
Molecular FormulaC16H29BNO3
Molecular Weight294.22 g/mol
Exact Mass294.22
IUPAC Name—
SMILESCC.CC.CCC(C)CNC(=O)c1ccc(O[B]O)cc1
InChIInChI=1S/C12H17BNO3.2C2H6/c1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)17-13-16;2*1-2/h4-7,9,16H,3,8H2,1-2H3,(H,14,15);2*1-2H3
InChIKeyRYRNIQTVBFWSMQ-UHFFFAOYSA-N
XLogP3.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 CID 167532021?
The IUPAC name of CID 167532021 (CID 167532021) is not available.
What is the SMILES notation for CID 167532021?
The canonical SMILES for CID 167532021 is CC.CC.CCC(C)CNC(=O)c1ccc(O[B]O)cc1.
What is the InChIKey of CID 167532021?
The InChIKey is RYRNIQTVBFWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BNO3.2C2H6/c1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)17-13-16;2*1-2/h4-7,9,16H,3,8H2,1-2H3,(H,14,15);2*1-2H3.
What are the key properties of CID 167532021?
CID 167532021 has a molecular weight of 294.22 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167532021 is sourced from PubChem (CID 167532021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).