4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate

C14H18FNO3 — CID 6420450

IUPAC4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate
SMILESCC(C)CCCOC(=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C14H18FNO3/c1-10(2)6-5-9-19-14(18)13(17)16-12-8-4-3-7-11(12)15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17)
InChIKeyYMVCNKZRCXUYMX-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.74
Rot. Bonds5

About 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate

4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate (PubChem CID 6420450) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Name4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate
PubChem CID6420450
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate
SMILESCC(C)CCCOC(=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C14H18FNO3/c1-10(2)6-5-9-19-14(18)13(17)16-12-8-4-3-7-11(12)15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17)
InChIKeyYMVCNKZRCXUYMX-UHFFFAOYSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6423021
octadecyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6422180
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate
CID 6423118
N-(2-fluorophenyl)-N'-propan-2-yloxamide
CID 2291553
[7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate
CID 175537628
N-(2-fluorophenyl)-N'-(1-hydroxypropan-2-yl)oxamide
CID 47228940
4-methylpentyl 2-amino-6-fluorobenzoate
CID 61302884
decyl 2-(2-ethylanilino)-2-oxoacetate
CID 6423339
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 42966092
2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate?
The IUPAC name of 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate (CID 6420450) is 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate.
What is the SMILES notation for 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate?
The canonical SMILES for 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate is CC(C)CCCOC(=O)C(=O)Nc1ccccc1F.
What is the InChIKey of 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate?
The InChIKey is YMVCNKZRCXUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10(2)6-5-9-19-14(18)13(17)16-12-8-4-3-7-11(12)15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17).
What are the key properties of 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate?
4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate has a molecular weight of 267.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate is sourced from PubChem (CID 6420450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).