2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid

C12H21NO2 — CID 77101855

IUPAC2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-3-11(12(14)15)6-9-13-7-4-10(2)5-8-13/h6,10H,3-5,7-9H2,1-2H3,(H,14,15)
InChIKeyPIXVQQYYJKABFR-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds4

About 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid

2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid (PubChem CID 77101855) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
PubChem CID77101855
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-3-11(12(14)15)6-9-13-7-4-10(2)5-8-13/h6,10H,3-5,7-9H2,1-2H3,(H,14,15)
InChIKeyPIXVQQYYJKABFR-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid (CID 77101855) is 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid is CCC(=CCN1CCC(C)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid?
The InChIKey is PIXVQQYYJKABFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-11(12(14)15)6-9-13-7-4-10(2)5-8-13/h6,10H,3-5,7-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid?
2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77101855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).