hexyl 3-[(4-fluorobenzoyl)amino]propanoate

C16H22FNO3 — CID 91711932

IUPAChexyl 3-[(4-fluorobenzoyl)amino]propanoate
SMILESCCCCCCOC(=O)CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-2-3-4-5-12-21-15(19)10-11-18-16(20)13-6-8-14(17)9-7-13/h6-9H,2-5,10-12H2,1H3,(H,18,20)
InChIKeyGBULQYPECBNULU-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.07
Rot. Bonds9

About hexyl 3-[(4-fluorobenzoyl)amino]propanoate

hexyl 3-[(4-fluorobenzoyl)amino]propanoate (PubChem CID 91711932) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is hexyl 3-[(4-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namehexyl 3-[(4-fluorobenzoyl)amino]propanoate
PubChem CID91711932
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namehexyl 3-[(4-fluorobenzoyl)amino]propanoate
SMILESCCCCCCOC(=O)CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-2-3-4-5-12-21-15(19)10-11-18-16(20)13-6-8-14(17)9-7-13/h6-9H,2-5,10-12H2,1H3,(H,18,20)
InChIKeyGBULQYPECBNULU-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 3-[(4-fluorobenzoyl)amino]propanoate?
The IUPAC name of hexyl 3-[(4-fluorobenzoyl)amino]propanoate (CID 91711932) is hexyl 3-[(4-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for hexyl 3-[(4-fluorobenzoyl)amino]propanoate?
The canonical SMILES for hexyl 3-[(4-fluorobenzoyl)amino]propanoate is CCCCCCOC(=O)CCNC(=O)c1ccc(F)cc1.
What is the InChIKey of hexyl 3-[(4-fluorobenzoyl)amino]propanoate?
The InChIKey is GBULQYPECBNULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-2-3-4-5-12-21-15(19)10-11-18-16(20)13-6-8-14(17)9-7-13/h6-9H,2-5,10-12H2,1H3,(H,18,20).
What are the key properties of hexyl 3-[(4-fluorobenzoyl)amino]propanoate?
hexyl 3-[(4-fluorobenzoyl)amino]propanoate has a molecular weight of 295.35 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[(4-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 91711932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).