methyl 4-[(2-fluorobenzoyl)amino]butanoate

C12H14FNO3 — CID 60645325

IUPACmethyl 4-[(2-fluorobenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1F
InChIInChI=1S/C12H14FNO3/c1-17-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)
InChIKeyCBUNOIRDSDIOGT-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.51
Rot. Bonds5

About methyl 4-[(2-fluorobenzoyl)amino]butanoate

methyl 4-[(2-fluorobenzoyl)amino]butanoate (PubChem CID 60645325) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 4-[(2-fluorobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorobenzoyl)amino]butanoate
PubChem CID60645325
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namemethyl 4-[(2-fluorobenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1F
InChIInChI=1S/C12H14FNO3/c1-17-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)
InChIKeyCBUNOIRDSDIOGT-UHFFFAOYSA-N
XLogP1.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.51
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-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate
CID 82546914
methyl 4-[(2-benzoylbenzoyl)amino]butanoate
CID 33234645
trimethylsilyl 8-[(2-fluorobenzoyl)amino]octanoate
CID 10760551
methyl 4-benzamidobutanoate
CID 13197711
methyl 4-[(2-benzylbenzoyl)amino]butanoate
CID 112794767
N-(4-amino-4-sulfanylidenebutyl)-2-fluorobenzamide
CID 62666034
methyl 4-[[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]amino]butanoate
CID 36654951
2-fluoro-N-(4-methylpentyl)benzamide
CID 60738338
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
bis[3-[(2-fluorobenzoyl)amino]propyl]-methylazanium
CID 2203617
methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate
CID 39704784

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluorobenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-fluorobenzoyl)amino]butanoate (CID 60645325) is methyl 4-[(2-fluorobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-fluorobenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-fluorobenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccccc1F.
What is the InChIKey of methyl 4-[(2-fluorobenzoyl)amino]butanoate?
The InChIKey is CBUNOIRDSDIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-17-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8H2,1H3,(H,14,16).
What are the key properties of methyl 4-[(2-fluorobenzoyl)amino]butanoate?
methyl 4-[(2-fluorobenzoyl)amino]butanoate has a molecular weight of 239.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorobenzoyl)amino]butanoate is sourced from PubChem (CID 60645325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).