ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate

C15H20N2O3 — CID 59166619

IUPACethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
SMILESCCOC(=O)C(/C(C)=N\OCc1ccccc1)=C(\C)N
InChIInChI=1S/C15H20N2O3/c1-4-19-15(18)14(11(2)16)12(3)17-20-10-13-8-6-5-7-9-13/h5-9H,4,10,16H2,1-3H3/b14-11+,17-12-
InChIKeyGIKCBNPWERIWRY-YYMXQEISSA-N
MW276.34 g/mol
LogP2.37
Rot. Bonds6

About ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate

ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate (PubChem CID 59166619) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
PubChem CID59166619
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
SMILESCCOC(=O)C(/C(C)=N\OCc1ccccc1)=C(\C)N
InChIInChI=1S/C15H20N2O3/c1-4-19-15(18)14(11(2)16)12(3)17-20-10-13-8-6-5-7-9-13/h5-9H,4,10,16H2,1-3H3/b14-11+,17-12-
InChIKeyGIKCBNPWERIWRY-YYMXQEISSA-N
XLogP2.37
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(2E)-2-phenylmethoxyiminopropanamide
CID 6108919
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate
CID 23315729
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
CID 54285299
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate
CID 135439073
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
CID 100944476

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate (CID 59166619) is ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate is CCOC(=O)C(/C(C)=N\OCc1ccccc1)=C(\C)N.
What is the InChIKey of ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate?
The InChIKey is GIKCBNPWERIWRY-YYMXQEISSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-19-15(18)14(11(2)16)12(3)17-20-10-13-8-6-5-7-9-13/h5-9H,4,10,16H2,1-3H3/b14-11+,17-12-.
What are the key properties of ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate?
ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate has a molecular weight of 276.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate is sourced from PubChem (CID 59166619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).