ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate

C15H20N2O3 — CID 40557193

IUPACethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate
SMILESCCOC(=O)[C@@H](C)/C(C)=N/NC(=O)Cc1ccccc1
InChIInChI=1S/C15H20N2O3/c1-4-20-15(19)11(2)12(3)16-17-14(18)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18)/b16-12+/t11-/m0/s1
InChIKeyXDUHWPWHKNAARB-NRMVZKHRSA-N
MW276.34 g/mol
LogP1.92
Rot. Bonds6

About ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate

ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate (PubChem CID 40557193) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate
PubChem CID40557193
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate
SMILESCCOC(=O)[C@@H](C)/C(C)=N/NC(=O)Cc1ccccc1
InChIInChI=1S/C15H20N2O3/c1-4-20-15(19)11(2)12(3)16-17-14(18)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18)/b16-12+/t11-/m0/s1
InChIKeyXDUHWPWHKNAARB-NRMVZKHRSA-N
XLogP1.92
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]-2-methylbutanoate
CID 5116737
N-(pentan-2-ylideneamino)-2-phenylacetamide
CID 4057395
ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 3467381
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
N-(3-methylbutan-2-ylideneamino)-3-phenylpropanamide
CID 3516121
ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate
CID 40557705
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
ethyl (3Z)-3-[[2-(2,4-dibromophenoxy)acetyl]hydrazinylidene]-2-methylbutanoate
CID 6124106
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
CID 4659588
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-2-phenylacetamide
CID 5399435
2-phenyl-N-(1-phenylpropylideneamino)acetamide
CID 689855

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate (CID 40557193) is ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate is CCOC(=O)[C@@H](C)/C(C)=N/NC(=O)Cc1ccccc1.
What is the InChIKey of ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate?
The InChIKey is XDUHWPWHKNAARB-NRMVZKHRSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-20-15(19)11(2)12(3)16-17-14(18)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18)/b16-12+/t11-/m0/s1.
What are the key properties of ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate?
ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate has a molecular weight of 276.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate is sourced from PubChem (CID 40557193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).