(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid

C12H15N3O3 — CID 139449209

IUPAC(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid
SMILESNN/C(Oc1ccc(C2CC2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C12H15N3O3/c13-10(12(16)17)11(15-14)18-9-5-3-8(4-6-9)7-1-2-7/h3-7,15H,1-2,13-14H2,(H,16,17)/b11-10+
InChIKeyPXVVRAFQBUQRHV-ZHACJKMWSA-N
MW249.27 g/mol
LogP0.62
Rot. Bonds5

About (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid (PubChem CID 139449209) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid
PubChem CID139449209
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid
SMILESNN/C(Oc1ccc(C2CC2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C12H15N3O3/c13-10(12(16)17)11(15-14)18-9-5-3-8(4-6-9)7-1-2-7/h3-7,15H,1-2,13-14H2,(H,16,17)/b11-10+
InChIKeyPXVVRAFQBUQRHV-ZHACJKMWSA-N
XLogP0.62
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.62
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-(3-cyclobutylphenoxy)-3-hydrazinylprop-2-enoic acid
CID 139449180
(E)-2-amino-3-hydrazinyl-3-methoxyprop-2-enoic acid
CID 156563819
cyclopropylbenzene;ethane;phenyl carbamate
CID 166076294
(E)-2-amino-3-[4-(6-fluoro-4-methyl-2-pyridinyl)phenoxy]-3-hydrazinylprop-2-enoic acid
CID 153390821
(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
CID 142618046
tert-butyl N-[4-(4-carbamoyloxyphenyl)cyclohexyl]carbamate
CID 174567449
2-(4-cyclopropylphenyl)-2-oxoacetic acid
CID 117281739
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
1-amino-4-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145272
[4-(4-methylcyclohexyl)phenyl] butanoate
CID 163951339
(4-piperidin-4-ylphenyl) 2,2-dibromoacetate
CID 162509229

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid (CID 139449209) is (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid is NN/C(Oc1ccc(C2CC2)cc1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid?
The InChIKey is PXVVRAFQBUQRHV-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-10(12(16)17)11(15-14)18-9-5-3-8(4-6-9)7-1-2-7/h3-7,15H,1-2,13-14H2,(H,16,17)/b11-10+.
What are the key properties of (E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid?
(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.62, 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-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 139449209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).