(E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid

C7H11FN2O3 — CID 170790928

IUPAC(E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid
SMILESC/N=C(/C=C(\N)OCCF)C(=O)O
InChIInChI=1S/C7H11FN2O3/c1-10-5(7(11)12)4-6(9)13-3-2-8/h4H,2-3,9H2,1H3,(H,11,12)/b6-4+,10-5-
InChIKeySXZDAWPMRORMTF-JQGVROHRSA-N
MW190.17 g/mol
LogP-0.07
Rot. Bonds5

About (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid

(E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid (PubChem CID 170790928) has the molecular formula C7H11FN2O3 and a molecular weight of 190.17 g/mol. Its IUPAC name is (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid
PubChem CID170790928
Molecular FormulaC7H11FN2O3
Molecular Weight190.17 g/mol
Exact Mass190.08
IUPAC Name(E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid
SMILESC/N=C(/C=C(\N)OCCF)C(=O)O
InChIInChI=1S/C7H11FN2O3/c1-10-5(7(11)12)4-6(9)13-3-2-8/h4H,2-3,9H2,1H3,(H,11,12)/b6-4+,10-5-
InChIKeySXZDAWPMRORMTF-JQGVROHRSA-N
XLogP-0.07
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-amino-2-methyliminohex-3-enoic acid
CID 145463357
4-acetyl-2-methyliminohept-3-enoic acid
CID 123795139
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186
(Z)-2-methyliminohex-3-enoic acid
CID 143547971
methyl (E)-3-amino-4-fluorobut-2-enoate
CID 19988854
2-fluoroethyl carbonochloridate
CID 10017
2-aminoacetic acid;2-methylguanidine
CID 175416544
2-fluoroethyl N-[2-(2-fluoroethoxycarbonylamino)-2-oxoacetyl]carbamate
CID 165344355
ethyl 4-chloro-2-methyliminopent-3-enoate
CID 123813090
2-fluoroethyl 2-sulfanylpropanoate
CID 154185031
3-methylimino-1-(2-methylpropoxy)but-1-en-1-amine
CID 149274729
CID 160895097
CID 160895097

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid?
The IUPAC name of (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid (CID 170790928) is (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid?
The canonical SMILES for (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid is C/N=C(/C=C(\N)OCCF)C(=O)O.
What is the InChIKey of (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid?
The InChIKey is SXZDAWPMRORMTF-JQGVROHRSA-N. The full InChI is InChI=1S/C7H11FN2O3/c1-10-5(7(11)12)4-6(9)13-3-2-8/h4H,2-3,9H2,1H3,(H,11,12)/b6-4+,10-5-.
What are the key properties of (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid?
(E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid has a molecular weight of 190.17 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(2-fluoroethoxy)-2-methyliminobut-3-enoic acid is sourced from PubChem (CID 170790928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).