ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate

C12H21NO2 — CID 11241296

IUPACethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CC1CCNCC1
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)10(2)4-5-11-6-8-13-9-7-11/h4,11,13H,3,5-9H2,1-2H3/b10-4+
InChIKeyRUCXMYKMXGKSIA-ONNFQVAWSA-N
MW211.30 g/mol
LogP1.89
Rot. Bonds4

About ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate

ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate (PubChem CID 11241296) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate
PubChem CID11241296
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CC1CCNCC1
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)10(2)4-5-11-6-8-13-9-7-11/h4,11,13H,3,5-9H2,1-2H3/b10-4+
InChIKeyRUCXMYKMXGKSIA-ONNFQVAWSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.89
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 ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate (CID 11241296) is ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate is CCOC(=O)/C(C)=C/CC1CCNCC1.
What is the InChIKey of ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate?
The InChIKey is RUCXMYKMXGKSIA-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-15-12(14)10(2)4-5-11-6-8-13-9-7-11/h4,11,13H,3,5-9H2,1-2H3/b10-4+.
What are the key properties of ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate?
ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-4-piperidin-4-ylbut-2-enoate is sourced from PubChem (CID 11241296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).