methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate

C15H15FN2O6 — CID 170883972

IUPACmethyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(COc2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C15H15FN2O6/c1-22-15(19)12(17)7-10-3-4-11(24-10)8-23-14-6-9(16)2-5-13(14)18(20)21/h2-6,12H,7-8,17H2,1H3
InChIKeyYHLKXGBUEJDZBO-UHFFFAOYSA-N
MW338.29 g/mol
LogP1.95
Rot. Bonds7

About methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate

methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate (PubChem CID 170883972) has the molecular formula C15H15FN2O6 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate
PubChem CID170883972
Molecular FormulaC15H15FN2O6
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(COc2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C15H15FN2O6/c1-22-15(19)12(17)7-10-3-4-11(24-10)8-23-14-6-9(16)2-5-13(14)18(20)21/h2-6,12H,7-8,17H2,1H3
InChIKeyYHLKXGBUEJDZBO-UHFFFAOYSA-N
XLogP1.95
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate 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

methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl 2-amino-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]propanoate
CID 170883920
methyl 2-amino-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]propanoate
CID 170883905
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555142
(E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541335
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562812
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
5-[(2,4-difluorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
CID 19453273
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
CID 174467122
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate (CID 170883972) is methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate is COC(=O)C(N)Cc1ccc(COc2cc(F)ccc2[N+](=O)[O-])o1.
What is the InChIKey of methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate?
The InChIKey is YHLKXGBUEJDZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O6/c1-22-15(19)12(17)7-10-3-4-11(24-10)8-23-14-6-9(16)2-5-13(14)18(20)21/h2-6,12H,7-8,17H2,1H3.
What are the key properties of methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate?
methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate has a molecular weight of 338.29 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate is sourced from PubChem (CID 170883972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).