4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate

C16H21F2NO3 — CID 6423118

IUPAC4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate
SMILESCC(C)CCCOC(=O)C(C)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H21F2NO3/c1-10(2)6-5-9-22-16(21)11(3)19-15(20)14-12(17)7-4-8-13(14)18/h4,7-8,10-11H,5-6,9H2,1-3H3,(H,19,20)
InChIKeyIZMZJNHGNTVQLE-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.06
Rot. Bonds7

About 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate

4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate (PubChem CID 6423118) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate
PubChem CID6423118
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate
SMILESCC(C)CCCOC(=O)C(C)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H21F2NO3/c1-10(2)6-5-9-22-16(21)11(3)19-15(20)14-12(17)7-4-8-13(14)18/h4,7-8,10-11H,5-6,9H2,1-3H3,(H,19,20)
InChIKeyIZMZJNHGNTVQLE-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.06
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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Related Compounds

2,6-difluoro-N-(6-methylheptan-2-yl)benzamide
CID 78789460
4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 91716474
4-methylpentyl 2-amino-6-fluorobenzoate
CID 61302884
N-(5-chloropentan-2-yl)-2,6-difluorobenzamide
CID 114305791
2,6-difluoro-N-(3-oxopentan-2-yl)benzamide
CID 64991673
heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
CID 91717559
5-[(2,6-difluorobenzoyl)amino]hexanoic acid
CID 82854153
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
undec-10-enyl 2-[(2-fluorobenzoyl)amino]propanoate
CID 6424547
4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6420450
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate?
The IUPAC name of 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate (CID 6423118) is 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate?
The canonical SMILES for 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate is CC(C)CCCOC(=O)C(C)NC(=O)c1c(F)cccc1F.
What is the InChIKey of 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate?
The InChIKey is IZMZJNHGNTVQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10(2)6-5-9-22-16(21)11(3)19-15(20)14-12(17)7-4-8-13(14)18/h4,7-8,10-11H,5-6,9H2,1-3H3,(H,19,20).
What are the key properties of 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate?
4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate has a molecular weight of 313.34 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 6423118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).