2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate

C18H18FNO5 — CID 57168182

IUPAC2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC(N)CC(Oc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H18FNO5/c1-23-17(21)18(22)25-16(20)11-15(12-7-3-2-4-8-12)24-14-10-6-5-9-13(14)19/h2-10,15-16H,11,20H2,1H3
InChIKeyBIDKJSCAKBCWBY-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.34
Rot. Bonds6

About 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate

2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate (PubChem CID 57168182) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
PubChem CID57168182
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC(N)CC(Oc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H18FNO5/c1-23-17(21)18(22)25-16(20)11-15(12-7-3-2-4-8-12)24-14-10-6-5-9-13(14)19/h2-10,15-16H,11,20H2,1H3
InChIKeyBIDKJSCAKBCWBY-UHFFFAOYSA-N
XLogP2.34
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57295193
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060
2-(2-fluorophenoxy)-2-phenylacetohydrazide
CID 63576514
methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate
CID 88767587
(2S)-2-(2-fluorophenoxy)pentanoic acid
CID 40801009
(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577967
methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
CID 102389338
[3-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]urea
CID 18286571
(2S)-2-amino-N-[2-(2-fluorophenoxy)propyl]-4-methylpentanamide;hydrochloride
CID 119804898
2-O-[(2-fluorophenyl)methyl] 1-O-methyl oxalate
CID 175695991
N-[3-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 24982102

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate (CID 57168182) is 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate is COC(=O)C(=O)OC(N)CC(Oc1ccccc1F)c1ccccc1.
What is the InChIKey of 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The InChIKey is BIDKJSCAKBCWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-23-17(21)18(22)25-16(20)11-15(12-7-3-2-4-8-12)24-14-10-6-5-9-13(14)19/h2-10,15-16H,11,20H2,1H3.
What are the key properties of 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate has a molecular weight of 347.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate is sourced from PubChem (CID 57168182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).