benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate

C19H20FNO4 — CID 52715067

IUPACbenzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
SMILESO=C(CCCOc1cccc(F)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C19H20FNO4/c20-16-8-4-9-17(12-16)24-11-5-10-18(22)21-13-19(23)25-14-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,21,22)
InChIKeyMREQRBMFADCTBI-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.84
Rot. Bonds9

About benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate

benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate (PubChem CID 52715067) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
PubChem CID52715067
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namebenzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
SMILESO=C(CCCOc1cccc(F)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C19H20FNO4/c20-16-8-4-9-17(12-16)24-11-5-10-18(22)21-13-19(23)25-14-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,21,22)
InChIKeyMREQRBMFADCTBI-UHFFFAOYSA-N
XLogP2.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[3-(3-fluorophenyl)propanoylamino]acetate
CID 31949955
N-(3-aminopropyl)-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 119408050
ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate
CID 163225005
N-(2-amino-2-ethylbutyl)-4-(3-fluorophenoxy)butanamide
CID 119642968
3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid
CID 119254459
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
(3-fluorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2221739
N-[2-(3-fluorophenoxy)ethyl]-2-phenylacetamide
CID 110483020
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
N-(2-amino-2-oxoethyl)-4-[[4-(3-fluorophenoxy)butanoylamino]methyl]benzamide
CID 55960270
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate?
The IUPAC name of benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate (CID 52715067) is benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate.
What is the SMILES notation for benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate?
The canonical SMILES for benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate is O=C(CCCOc1cccc(F)c1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate?
The InChIKey is MREQRBMFADCTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c20-16-8-4-9-17(12-16)24-11-5-10-18(22)21-13-19(23)25-14-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,21,22).
What are the key properties of benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate?
benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate has a molecular weight of 345.37 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate is sourced from PubChem (CID 52715067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).