3-amino-2-ethylbut-2-enoic acid;piperidine

C11H22N2O2 — CID 67919706

IUPAC3-amino-2-ethylbut-2-enoic acid;piperidine
SMILESC1CCNCC1.CCC(C(=O)O)=C(C)N
InChIInChI=1S/C6H11NO2.C5H11N/c1-3-5(4(2)7)6(8)9;1-2-4-6-5-3-1/h3,7H2,1-2H3,(H,8,9);6H,1-5H2
InChIKeyZEDBIWUAFULZGS-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.47
Rot. Bonds2

About 3-amino-2-ethylbut-2-enoic acid;piperidine

3-amino-2-ethylbut-2-enoic acid;piperidine (PubChem CID 67919706) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-amino-2-ethylbut-2-enoic acid;piperidine.

Molecular Properties

Compound Name3-amino-2-ethylbut-2-enoic acid;piperidine
PubChem CID67919706
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-amino-2-ethylbut-2-enoic acid;piperidine
SMILESC1CCNCC1.CCC(C(=O)O)=C(C)N
InChIInChI=1S/C6H11NO2.C5H11N/c1-3-5(4(2)7)6(8)9;1-2-4-6-5-3-1/h3,7H2,1-2H3,(H,8,9);6H,1-5H2
InChIKeyZEDBIWUAFULZGS-UHFFFAOYSA-N
XLogP1.47
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.47
H-Bond Donors ≤ 53
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 3-amino-2-ethylbut-2-enoic acid;piperidine?
The IUPAC name of 3-amino-2-ethylbut-2-enoic acid;piperidine (CID 67919706) is 3-amino-2-ethylbut-2-enoic acid;piperidine.
What is the SMILES notation for 3-amino-2-ethylbut-2-enoic acid;piperidine?
The canonical SMILES for 3-amino-2-ethylbut-2-enoic acid;piperidine is C1CCNCC1.CCC(C(=O)O)=C(C)N.
What is the InChIKey of 3-amino-2-ethylbut-2-enoic acid;piperidine?
The InChIKey is ZEDBIWUAFULZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C5H11N/c1-3-5(4(2)7)6(8)9;1-2-4-6-5-3-1/h3,7H2,1-2H3,(H,8,9);6H,1-5H2.
What are the key properties of 3-amino-2-ethylbut-2-enoic acid;piperidine?
3-amino-2-ethylbut-2-enoic acid;piperidine has a molecular weight of 214.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethylbut-2-enoic acid;piperidine is sourced from PubChem (CID 67919706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).