CID 176616590

C15H21BNO5 — CID 176616590

IUPAC—
SMILESCCC(C)CNC(=O)CCC(=O)Oc1ccc(O[B]O)cc1
InChIInChI=1S/C15H21BNO5/c1-3-11(2)10-17-14(18)8-9-15(19)21-12-4-6-13(7-5-12)22-16-20/h4-7,11,20H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyPUKOYXBQVZRRNW-UHFFFAOYSA-N
MW306.15 g/mol
LogP1.44
Rot. Bonds9

About CID 176616590

CID 176616590 (PubChem CID 176616590) has the molecular formula C15H21BNO5 and a molecular weight of 306.15 g/mol.

Molecular Properties

Compound NameCID 176616590
PubChem CID176616590
Molecular FormulaC15H21BNO5
Molecular Weight306.15 g/mol
Exact Mass306.15
IUPAC Name—
SMILESCCC(C)CNC(=O)CCC(=O)Oc1ccc(O[B]O)cc1
InChIInChI=1S/C15H21BNO5/c1-3-11(2)10-17-14(18)8-9-15(19)21-12-4-6-13(7-5-12)22-16-20/h4-7,11,20H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyPUKOYXBQVZRRNW-UHFFFAOYSA-N
XLogP1.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 167532021
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CID 165060068
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CID 177054062
bis(4-methylphenyl) butanedioate
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2-(2-aminophenoxy)-N-(2-methylbutyl)acetamide
CID 55108500
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
2-amino-N-(2-methylbutyl)-2-thiophen-2-ylacetamide
CID 115287191
7-amino-N-(2-methylbutyl)heptanamide
CID 62693522
2-amino-N-(2-methylbutyl)-2-phenylacetamide
CID 62693520

Frequently Asked Questions

What is the IUPAC name of CID 176616590?
The IUPAC name of CID 176616590 (CID 176616590) is not available.
What is the SMILES notation for CID 176616590?
The canonical SMILES for CID 176616590 is CCC(C)CNC(=O)CCC(=O)Oc1ccc(O[B]O)cc1.
What is the InChIKey of CID 176616590?
The InChIKey is PUKOYXBQVZRRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BNO5/c1-3-11(2)10-17-14(18)8-9-15(19)21-12-4-6-13(7-5-12)22-16-20/h4-7,11,20H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of CID 176616590?
CID 176616590 has a molecular weight of 306.15 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176616590 is sourced from PubChem (CID 176616590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).