2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C13H24FN2O4+ — CID 59646136

IUPAC2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCNC(=O)OCCF
InChIInChI=1S/C13H23FN2O4/c1-11(2)12(17)19-10-8-16(3,4)7-6-15-13(18)20-9-5-14/h1,5-10H2,2-4H3/p+1
InChIKeyFVVSHPUQVHSFJQ-UHFFFAOYSA-O
MW291.34 g/mol
LogP0.88
Rot. Bonds9

About 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 59646136) has the molecular formula C13H24FN2O4+ and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID59646136
Molecular FormulaC13H24FN2O4+
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Name2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCNC(=O)OCCF
InChIInChI=1S/C13H23FN2O4/c1-11(2)12(17)19-10-8-16(3,4)7-6-15-13(18)20-9-5-14/h1,5-10H2,2-4H3/p+1
InChIKeyFVVSHPUQVHSFJQ-UHFFFAOYSA-O
XLogP0.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 11172242
2-(2-Aminoethylamino)ethyl 2-methylprop-2-enoate
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CID 22558243
2-[2-[2-(2-Methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 57646226
2-(Methacryloyloxy) ethyl 3-(methacryloyloxy)propylcarbamate
CID 155928177
2-(2,2,2-Trifluoroethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 13668204
2-(2,2,3,4,4,4-Hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 15724801
2-[[1-Ethoxy-3-(fluoromethoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 57902252
2-[[1-(Fluoromethoxy)-3-methoxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 57957201
2-[[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 58625651
2-[3-(1,1-Difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59012924
2-(Fluoromethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 59812351

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 59646136) is 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(C)CCNC(=O)OCCF.
What is the InChIKey of 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is FVVSHPUQVHSFJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23FN2O4/c1-11(2)12(17)19-10-8-16(3,4)7-6-15-13(18)20-9-5-14/h1,5-10H2,2-4H3/p+1.
What are the key properties of 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 291.34 g/mol, XLogP of 0.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethoxycarbonylamino)ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 59646136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).