ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate

C12H21NO2 — CID 59311825

IUPACethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CC1CCCCN1C
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)9-6-8-11-7-4-5-10-13(11)2/h6,9,11H,3-5,7-8,10H2,1-2H3/b9-6+
InChIKeyKQGZXMBLGFKVRA-RMKNXTFCSA-N
MW211.31 g/mol
LogP1.98
Rot. Bonds4

About ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate

ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate (PubChem CID 59311825) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate
PubChem CID59311825
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nameethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CC1CCCCN1C
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)9-6-8-11-7-4-5-10-13(11)2/h6,9,11H,3-5,7-8,10H2,1-2H3/b9-6+
InChIKeyKQGZXMBLGFKVRA-RMKNXTFCSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
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)-4-(1-methylpiperidin-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate (CID 59311825) is ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate is CCOC(=O)/C=C/CC1CCCCN1C.
What is the InChIKey of ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate?
The InChIKey is KQGZXMBLGFKVRA-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-15-12(14)9-6-8-11-7-4-5-10-13(11)2/h6,9,11H,3-5,7-8,10H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate?
ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate has a molecular weight of 211.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate is sourced from PubChem (CID 59311825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).