pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate

C15H20FNO3 — CID 91711909

IUPACpentyl 2-[(3-fluorobenzoyl)-methylamino]acetate
SMILESCCCCCOC(=O)CN(C)C(=O)c1cccc(F)c1
InChIInChI=1S/C15H20FNO3/c1-3-4-5-9-20-14(18)11-17(2)15(19)12-7-6-8-13(16)10-12/h6-8,10H,3-5,9,11H2,1-2H3
InChIKeyMZFQJMQKRBRTEM-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.63
Rot. Bonds7

About pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate

pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate (PubChem CID 91711909) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namepentyl 2-[(3-fluorobenzoyl)-methylamino]acetate
PubChem CID91711909
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namepentyl 2-[(3-fluorobenzoyl)-methylamino]acetate
SMILESCCCCCOC(=O)CN(C)C(=O)c1cccc(F)c1
InChIInChI=1S/C15H20FNO3/c1-3-4-5-9-20-14(18)11-17(2)15(19)12-7-6-8-13(16)10-12/h6-8,10H,3-5,9,11H2,1-2H3
InChIKeyMZFQJMQKRBRTEM-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710673
octyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710670
decyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710672
undecyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 91711919
pentyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715426
octyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715450
hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715049
heptadecyl 3-fluorobenzoate
CID 588123
N-(2-amino-2-oxoethyl)-3-fluoro-N-methylbenzamide
CID 47210213
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716467
decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
decyl 2-[(2-fluorobenzoyl)-methylamino]acetate
CID 91711916

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate?
The IUPAC name of pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate (CID 91711909) is pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate.
What is the SMILES notation for pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate?
The canonical SMILES for pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate is CCCCCOC(=O)CN(C)C(=O)c1cccc(F)c1.
What is the InChIKey of pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate?
The InChIKey is MZFQJMQKRBRTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-3-4-5-9-20-14(18)11-17(2)15(19)12-7-6-8-13(16)10-12/h6-8,10H,3-5,9,11H2,1-2H3.
What are the key properties of pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate?
pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate has a molecular weight of 281.33 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 91711909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).