methyl (E)-3-(benzylamino)but-2-enoate

C12H15NO2 — CID 12502823

IUPACmethyl (E)-3-(benzylamino)but-2-enoate
SMILESCOC(=O)/C=C(\C)NCc1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-8,13H,9H2,1-2H3/b10-8+
InChIKeyMPPYOVVFCIWWGT-CSKARUKUSA-N
MW205.26 g/mol
LogP1.85
Rot. Bonds4

About methyl (E)-3-(benzylamino)but-2-enoate

methyl (E)-3-(benzylamino)but-2-enoate (PubChem CID 12502823) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (E)-3-(benzylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzylamino)but-2-enoate
PubChem CID12502823
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (E)-3-(benzylamino)but-2-enoate
SMILESCOC(=O)/C=C(\C)NCc1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-8,13H,9H2,1-2H3/b10-8+
InChIKeyMPPYOVVFCIWWGT-CSKARUKUSA-N
XLogP1.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(benzylamino)but-2-enoate?
The IUPAC name of methyl (E)-3-(benzylamino)but-2-enoate (CID 12502823) is methyl (E)-3-(benzylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(benzylamino)but-2-enoate?
The canonical SMILES for methyl (E)-3-(benzylamino)but-2-enoate is COC(=O)/C=C(\C)NCc1ccccc1.
What is the InChIKey of methyl (E)-3-(benzylamino)but-2-enoate?
The InChIKey is MPPYOVVFCIWWGT-CSKARUKUSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-8,13H,9H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-(benzylamino)but-2-enoate?
methyl (E)-3-(benzylamino)but-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzylamino)but-2-enoate is sourced from PubChem (CID 12502823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).