CID 174088160

C18H27BNO5 — CID 174088160

IUPAC—
SMILESCOC(=O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1N1CCOCC1
InChIInChI=1S/C18H27BNO5/c1-17(2,22)18(3,4)25-19-13-6-7-14(16(21)23-5)15(12-13)20-8-10-24-11-9-20/h6-7,12,22H,8-11H2,1-5H3
InChIKeyVCUSJVDNUNNIIM-UHFFFAOYSA-N
MW348.23 g/mol
LogP1.12
Rot. Bonds6

About CID 174088160

CID 174088160 (PubChem CID 174088160) has the molecular formula C18H27BNO5 and a molecular weight of 348.23 g/mol.

Molecular Properties

Compound NameCID 174088160
PubChem CID174088160
Molecular FormulaC18H27BNO5
Molecular Weight348.23 g/mol
Exact Mass348.20
IUPAC Name—
SMILESCOC(=O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1N1CCOCC1
InChIInChI=1S/C18H27BNO5/c1-17(2,22)18(3,4)25-19-13-6-7-14(16(21)23-5)15(12-13)20-8-10-24-11-9-20/h6-7,12,22H,8-11H2,1-5H3
InChIKeyVCUSJVDNUNNIIM-UHFFFAOYSA-N
XLogP1.12
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-methyl-4-morpholin-4-ylbenzoate
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methyl 2-chloro-3-morpholin-4-ylbenzoate
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methyl 3-methyl-4-morpholin-4-ylbenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 174088160?
The IUPAC name of CID 174088160 (CID 174088160) is not available.
What is the SMILES notation for CID 174088160?
The canonical SMILES for CID 174088160 is COC(=O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1N1CCOCC1.
What is the InChIKey of CID 174088160?
The InChIKey is VCUSJVDNUNNIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BNO5/c1-17(2,22)18(3,4)25-19-13-6-7-14(16(21)23-5)15(12-13)20-8-10-24-11-9-20/h6-7,12,22H,8-11H2,1-5H3.
What are the key properties of CID 174088160?
CID 174088160 has a molecular weight of 348.23 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174088160 is sourced from PubChem (CID 174088160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).