(2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium

C12H15F2N2O3+ — CID 23039295

IUPAC(2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium
SMILESCCOC(=O)[N+](C)(C(=O)CN)c1cc(F)ccc1F
InChIInChI=1S/C12H15F2N2O3/c1-3-19-12(18)16(2,11(17)7-15)10-6-8(13)4-5-9(10)14/h4-6H,3,7,15H2,1-2H3/q+1
InChIKeyAHORGONMEQNQII-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.54
Rot. Bonds3

About (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium

(2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium (PubChem CID 23039295) has the molecular formula C12H15F2N2O3+ and a molecular weight of 273.26 g/mol. Its IUPAC name is (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium.

Molecular Properties

Compound Name(2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium
PubChem CID23039295
Molecular FormulaC12H15F2N2O3+
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name(2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium
SMILESCCOC(=O)[N+](C)(C(=O)CN)c1cc(F)ccc1F
InChIInChI=1S/C12H15F2N2O3/c1-3-19-12(18)16(2,11(17)7-15)10-6-8(13)4-5-9(10)14/h4-6H,3,7,15H2,1-2H3/q+1
InChIKeyAHORGONMEQNQII-UHFFFAOYSA-N
XLogP1.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-difluorophenyl)-dimethyl-propylazanium
CID 173158771
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
ethyl 3-(2,5-difluorophenoxy)propanoate
CID 63268646
ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
CID 21200441
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium?
The IUPAC name of (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium (CID 23039295) is (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium.
What is the SMILES notation for (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium?
The canonical SMILES for (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium is CCOC(=O)[N+](C)(C(=O)CN)c1cc(F)ccc1F.
What is the InChIKey of (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium?
The InChIKey is AHORGONMEQNQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N2O3/c1-3-19-12(18)16(2,11(17)7-15)10-6-8(13)4-5-9(10)14/h4-6H,3,7,15H2,1-2H3/q+1.
What are the key properties of (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium?
(2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium has a molecular weight of 273.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl)-(2,5-difluorophenyl)-ethoxycarbonyl-methylazanium is sourced from PubChem (CID 23039295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).