3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid

C11H17NO4 — CID 174753125

IUPAC3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid
SMILESC/C=C/CC1(C(=O)O)CCCN(C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-2-3-5-11(9(13)14)6-4-7-12(8-11)10(15)16/h2-3H,4-8H2,1H3,(H,13,14)(H,15,16)/b3-2+
InChIKeySXGOREJBERPTIV-NSCUHMNNSA-N
MW227.26 g/mol
LogP1.80
Rot. Bonds3

About 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid

3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid (PubChem CID 174753125) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid
PubChem CID174753125
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid
SMILESC/C=C/CC1(C(=O)O)CCCN(C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-2-3-5-11(9(13)14)6-4-7-12(8-11)10(15)16/h2-3H,4-8H2,1H3,(H,13,14)(H,15,16)/b3-2+
InChIKeySXGOREJBERPTIV-NSCUHMNNSA-N
XLogP1.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid?
The IUPAC name of 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid (CID 174753125) is 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid is C/C=C/CC1(C(=O)O)CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid?
The InChIKey is SXGOREJBERPTIV-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-3-5-11(9(13)14)6-4-7-12(8-11)10(15)16/h2-3H,4-8H2,1H3,(H,13,14)(H,15,16)/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid?
3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 174753125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).