(E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid

C13H17N3O3 — CID 139449180

IUPAC(E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid
SMILESNN/C(Oc1cccc(C2CCC2)c1)=C(\N)C(=O)O
InChIInChI=1S/C13H17N3O3/c14-11(13(17)18)12(16-15)19-10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8,16H,1,3-4,14-15H2,(H,17,18)/b12-11+
InChIKeyZBPQFLKSQWSLIV-VAWYXSNFSA-N
MW263.30 g/mol
LogP1.01
Rot. Bonds5

About (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid (PubChem CID 139449180) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid
PubChem CID139449180
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid
SMILESNN/C(Oc1cccc(C2CCC2)c1)=C(\N)C(=O)O
InChIInChI=1S/C13H17N3O3/c14-11(13(17)18)12(16-15)19-10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8,16H,1,3-4,14-15H2,(H,17,18)/b12-11+
InChIKeyZBPQFLKSQWSLIV-VAWYXSNFSA-N
XLogP1.01
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid
CID 139449209
(3-cyclopropylphenyl) carbamate
CID 175067489
(E)-4-amino-3-(3-cyclopropylphenoxy)-2-[hydroxy(methoxy)methylidene]but-3-enamide
CID 174074658
phenyl 3-cyclohexylbenzoate
CID 67161898
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
(E)-2-amino-3-hydrazinyl-3-methoxyprop-2-enoic acid
CID 156563819
tris(3-cyclohexylphenyl) phosphate
CID 67160714
cyclopropylbenzene;ethane;phenyl carbamate
CID 166076294
[4-(3-methoxyphenyl)cyclohexyl]carbamic acid
CID 69226808
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
[3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate
CID 57013970
1-amino-4-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145256

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid (CID 139449180) is (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid is NN/C(Oc1cccc(C2CCC2)c1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid?
The InChIKey is ZBPQFLKSQWSLIV-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-11(13(17)18)12(16-15)19-10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8,16H,1,3-4,14-15H2,(H,17,18)/b12-11+.
What are the key properties of (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid?
(E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 139449180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).