CID 123434983

C17H24BNO5 — CID 123434983

IUPAC—
SMILESCC(=O)OC(C)OC(=O)C(C)(C)C(=O)Nc1ccccc1.[B]CC
InChIInChI=1S/C15H19NO5.C2H5B/c1-10(17)20-11(2)21-14(19)15(3,4)13(18)16-12-8-6-5-7-9-12;1-2-3/h5-9,11H,1-4H3,(H,16,18);2H2,1H3
InChIKeyHMNBWJORHRVHRK-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.70
Rot. Bonds5

About CID 123434983

CID 123434983 (PubChem CID 123434983) has the molecular formula C17H24BNO5 and a molecular weight of 333.19 g/mol.

Molecular Properties

Compound NameCID 123434983
PubChem CID123434983
Molecular FormulaC17H24BNO5
Molecular Weight333.19 g/mol
Exact Mass333.17
IUPAC Name—
SMILESCC(=O)OC(C)OC(=O)C(C)(C)C(=O)Nc1ccccc1.[B]CC
InChIInChI=1S/C15H19NO5.C2H5B/c1-10(17)20-11(2)21-14(19)15(3,4)13(18)16-12-8-6-5-7-9-12;1-2-3/h5-9,11H,1-4H3,(H,16,18);2H2,1H3
InChIKeyHMNBWJORHRVHRK-UHFFFAOYSA-N
XLogP2.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123434983?
The IUPAC name of CID 123434983 (CID 123434983) is not available.
What is the SMILES notation for CID 123434983?
The canonical SMILES for CID 123434983 is CC(=O)OC(C)OC(=O)C(C)(C)C(=O)Nc1ccccc1.[B]CC.
What is the InChIKey of CID 123434983?
The InChIKey is HMNBWJORHRVHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5.C2H5B/c1-10(17)20-11(2)21-14(19)15(3,4)13(18)16-12-8-6-5-7-9-12;1-2-3/h5-9,11H,1-4H3,(H,16,18);2H2,1H3.
What are the key properties of CID 123434983?
CID 123434983 has a molecular weight of 333.19 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123434983 is sourced from PubChem (CID 123434983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).