(3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate

C27H34F3N9O10 — CID 158632436

IUPAC(3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\NC(N)=O)C(F)(F)F.CCOC(=O)C/C(=N\NC(N)=O)c1ccccc1.NC(=O)N/N=C(/CC(=O)O)c1ccoc1
InChIInChI=1S/C12H15N3O3.C8H9N3O4.C7H10F3N3O3/c1-2-18-11(16)8-10(14-15-12(13)17)9-6-4-3-5-7-9;9-8(14)11-10-6(3-7(12)13)5-1-2-15-4-5;1-2-16-5(14)3-4(7(8,9)10)12-13-6(11)15/h3-7H,2,8H2,1H3,(H3,13,15,17);1-2,4H,3H2,(H,12,13)(H3,9,11,14);2-3H2,1H3,(H3,11,13,15)/b14-10+;10-6-;12-4+
InChIKeyHZJBIFFLBXRUPK-KFGWTFENSA-N
MW701.62 g/mol
LogP1.67
Rot. Bonds13

About (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate

(3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate (PubChem CID 158632436) has the molecular formula C27H34F3N9O10 and a molecular weight of 701.62 g/mol. Its IUPAC name is (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name(3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate
PubChem CID158632436
Molecular FormulaC27H34F3N9O10
Molecular Weight701.62 g/mol
Exact Mass701.24
IUPAC Name(3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\NC(N)=O)C(F)(F)F.CCOC(=O)C/C(=N\NC(N)=O)c1ccccc1.NC(=O)N/N=C(/CC(=O)O)c1ccoc1
InChIInChI=1S/C12H15N3O3.C8H9N3O4.C7H10F3N3O3/c1-2-18-11(16)8-10(14-15-12(13)17)9-6-4-3-5-7-9;9-8(14)11-10-6(3-7(12)13)5-1-2-15-4-5;1-2-16-5(14)3-4(7(8,9)10)12-13-6(11)15/h3-7H,2,8H2,1H3,(H3,13,15,17);1-2,4H,3H2,(H,12,13)(H3,9,11,14);2-3H2,1H3,(H3,11,13,15)/b14-10+;10-6-;12-4+
InChIKeyHZJBIFFLBXRUPK-KFGWTFENSA-N
XLogP1.67
TPSA305.48 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.62
LogP ≤ 51.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate with MolForge

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Related Compounds

ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
4-(carbamoylhydrazinylidene)-4-phenylbutanoic acid
CID 131861254
[(E)-1-(furan-3-yl)ethylideneamino]urea
CID 122235604
ethyl furan-3-carboxylate;furan-3-carboxylic acid
CID 158096971
CID 6332799
CID 6332799
ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
CID 13332178
N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
CID 4647274
[(Z)-1-(4-chlorophenyl)butylideneamino]urea
CID 8971834
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
[(Z)-1-(2-methylphenyl)propylideneamino]urea
CID 121218183
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate?
The IUPAC name of (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate (CID 158632436) is (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate.
What is the SMILES notation for (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate?
The canonical SMILES for (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate is CCOC(=O)C/C(=N\NC(N)=O)C(F)(F)F.CCOC(=O)C/C(=N\NC(N)=O)c1ccccc1.NC(=O)N/N=C(/CC(=O)O)c1ccoc1.
What is the InChIKey of (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate?
The InChIKey is HZJBIFFLBXRUPK-KFGWTFENSA-N. The full InChI is InChI=1S/C12H15N3O3.C8H9N3O4.C7H10F3N3O3/c1-2-18-11(16)8-10(14-15-12(13)17)9-6-4-3-5-7-9;9-8(14)11-10-6(3-7(12)13)5-1-2-15-4-5;1-2-16-5(14)3-4(7(8,9)10)12-13-6(11)15/h3-7H,2,8H2,1H3,(H3,13,15,17);1-2,4H,3H2,(H,12,13)(H3,9,11,14);2-3H2,1H3,(H3,11,13,15)/b14-10+;10-6-;12-4+.
What are the key properties of (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate?
(3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate has a molecular weight of 701.62 g/mol, XLogP of 1.67, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(carbamoylhydrazinylidene)-3-(furan-3-yl)propanoic acid;ethyl (3E)-3-(carbamoylhydrazinylidene)-3-phenylpropanoate;ethyl (3E)-3-(carbamoylhydrazinylidene)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 158632436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).