4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate

C16H22FNO3 — CID 91711896

IUPAC4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-12(2)5-4-10-21-15(19)11-18(3)16(20)13-6-8-14(17)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyHJOAOINBZKWCBD-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.88
Rot. Bonds7

About 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate

4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate (PubChem CID 91711896) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate
PubChem CID91711896
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-12(2)5-4-10-21-15(19)11-18(3)16(20)13-6-8-14(17)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyHJOAOINBZKWCBD-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.88
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

Methyl hippurate
CID 14566
Ethyl Hippurate
CID 226558
N-benzoyl-N-methylglycine
CID 75728
Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
N-Benzoylmorpholine
CID 15114
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
4-(2,3-Difluoro-4-methylbenzoyl)morpholine
CID 2210872
Cyclohexyl (benzoylamino)acetate
CID 672410
Glycine, N-(4-fluorobenzoyl)-, methyl ester
CID 531397
N-(2-Fluorobenzoyl)morpholine
CID 531931
N-(4-Fluorobenzoyl)morpholine
CID 531951

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate?
The IUPAC name of 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate (CID 91711896) is 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate?
The canonical SMILES for 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate is CC(C)CCCOC(=O)CN(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate?
The InChIKey is HJOAOINBZKWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-12(2)5-4-10-21-15(19)11-18(3)16(20)13-6-8-14(17)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate?
4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate has a molecular weight of 295.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[(4-fluorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 91711896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).