CID 174074230

C15H18BNO4 — CID 174074230

IUPAC—
SMILES[B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C)[C@@H]1ON2C
InChIInChI=1S/C15H18BNO4/c1-10-13-14(16)20-15(10,17(2)21-13)8-12(18)19-9-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t10?,13-,14+,15+/m0/s1
InChIKeyUHDGSQCDLNGLDC-MOBHLTHFSA-N
MW287.12 g/mol
LogP1.22
Rot. Bonds4

About CID 174074230

CID 174074230 (PubChem CID 174074230) has the molecular formula C15H18BNO4 and a molecular weight of 287.12 g/mol.

Molecular Properties

Compound NameCID 174074230
PubChem CID174074230
Molecular FormulaC15H18BNO4
Molecular Weight287.12 g/mol
Exact Mass287.13
IUPAC Name—
SMILES[B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C)[C@@H]1ON2C
InChIInChI=1S/C15H18BNO4/c1-10-13-14(16)20-15(10,17(2)21-13)8-12(18)19-9-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t10?,13-,14+,15+/m0/s1
InChIKeyUHDGSQCDLNGLDC-MOBHLTHFSA-N
XLogP1.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 174074230?
The IUPAC name of CID 174074230 (CID 174074230) is not available.
What is the SMILES notation for CID 174074230?
The canonical SMILES for CID 174074230 is [B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C)[C@@H]1ON2C.
What is the InChIKey of CID 174074230?
The InChIKey is UHDGSQCDLNGLDC-MOBHLTHFSA-N. The full InChI is InChI=1S/C15H18BNO4/c1-10-13-14(16)20-15(10,17(2)21-13)8-12(18)19-9-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t10?,13-,14+,15+/m0/s1.
What are the key properties of CID 174074230?
CID 174074230 has a molecular weight of 287.12 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074230 is sourced from PubChem (CID 174074230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).