methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C13H16FNO3 — CID 531398

IUPACmethyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H16FNO3/c1-8(2)11(13(17)18-3)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,1-3H3,(H,15,16)
InChIKeyJGANSNPTJWFOGK-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 531398) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID531398
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H16FNO3/c1-8(2)11(13(17)18-3)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,1-3H3,(H,15,16)
InChIKeyJGANSNPTJWFOGK-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 531398) is methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is JGANSNPTJWFOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)11(13(17)18-3)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 253.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 531398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).