(E)-2-piperidin-1-ylbut-2-enedioic acid

C9H13NO4 — CID 18388368

IUPAC(E)-2-piperidin-1-ylbut-2-enedioic acid
SMILESO=C(O)/C=C(\C(=O)O)N1CCCCC1
InChIInChI=1S/C9H13NO4/c11-8(12)6-7(9(13)14)10-4-2-1-3-5-10/h6H,1-5H2,(H,11,12)(H,13,14)/b7-6+
InChIKeyYIPUFKDGMVJQTM-VOTSOKGWSA-N
MW199.21 g/mol
LogP0.53
Rot. Bonds3

About (E)-2-piperidin-1-ylbut-2-enedioic acid

(E)-2-piperidin-1-ylbut-2-enedioic acid (PubChem CID 18388368) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (E)-2-piperidin-1-ylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-piperidin-1-ylbut-2-enedioic acid
PubChem CID18388368
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(E)-2-piperidin-1-ylbut-2-enedioic acid
SMILESO=C(O)/C=C(\C(=O)O)N1CCCCC1
InChIInChI=1S/C9H13NO4/c11-8(12)6-7(9(13)14)10-4-2-1-3-5-10/h6H,1-5H2,(H,11,12)(H,13,14)/b7-6+
InChIKeyYIPUFKDGMVJQTM-VOTSOKGWSA-N
XLogP0.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.53
H-Bond Donors ≤ 52
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 (E)-2-piperidin-1-ylbut-2-enedioic acid?
The IUPAC name of (E)-2-piperidin-1-ylbut-2-enedioic acid (CID 18388368) is (E)-2-piperidin-1-ylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-piperidin-1-ylbut-2-enedioic acid?
The canonical SMILES for (E)-2-piperidin-1-ylbut-2-enedioic acid is O=C(O)/C=C(\C(=O)O)N1CCCCC1.
What is the InChIKey of (E)-2-piperidin-1-ylbut-2-enedioic acid?
The InChIKey is YIPUFKDGMVJQTM-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(12)6-7(9(13)14)10-4-2-1-3-5-10/h6H,1-5H2,(H,11,12)(H,13,14)/b7-6+.
What are the key properties of (E)-2-piperidin-1-ylbut-2-enedioic acid?
(E)-2-piperidin-1-ylbut-2-enedioic acid has a molecular weight of 199.21 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-piperidin-1-ylbut-2-enedioic acid is sourced from PubChem (CID 18388368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).