ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate

C11H12F2N2O5 — CID 63598668

IUPACethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
SMILESCCOC(=O)C(N)COc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F2N2O5/c1-2-19-11(16)8(14)5-20-10-4-6(12)9(15(17)18)3-7(10)13/h3-4,8H,2,5,14H2,1H3
InChIKeyRQPWGDMPJHPFFJ-UHFFFAOYSA-N
MW290.22 g/mol
LogP1.14
Rot. Bonds6

About ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate

ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate (PubChem CID 63598668) has the molecular formula C11H12F2N2O5 and a molecular weight of 290.22 g/mol. Its IUPAC name is ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
PubChem CID63598668
Molecular FormulaC11H12F2N2O5
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Nameethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
SMILESCCOC(=O)C(N)COc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F2N2O5/c1-2-19-11(16)8(14)5-20-10-4-6(12)9(15(17)18)3-7(10)13/h3-4,8H,2,5,14H2,1H3
InChIKeyRQPWGDMPJHPFFJ-UHFFFAOYSA-N
XLogP1.14
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(4-fluoro-2-nitrophenoxy)propanoate
CID 62368869
2-amino-3-(2-chloro-5-fluoro-4-nitrophenoxy)propanamide
CID 114280424
1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene
CID 64995469
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
CID 63599027
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197
2-(cyclopropylamino)-3-(2,5-difluoro-4-nitrophenoxy)propanamide
CID 63599204
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
ethyl 2-amino-3-(2,3-difluorophenoxy)propanoate
CID 55144001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate?
The IUPAC name of ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate (CID 63598668) is ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate is CCOC(=O)C(N)COc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate?
The InChIKey is RQPWGDMPJHPFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5/c1-2-19-11(16)8(14)5-20-10-4-6(12)9(15(17)18)3-7(10)13/h3-4,8H,2,5,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate?
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate has a molecular weight of 290.22 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate is sourced from PubChem (CID 63598668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).