(E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid

C12H17NO5 — CID 54876283

IUPAC(E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESCCOC(=O)C1CCCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C12H17NO5/c1-2-18-12(17)9-5-3-4-8-13(9)10(14)6-7-11(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)/b7-6+
InChIKeyAXEAURNHVXJWQE-VOTSOKGWSA-N
MW255.27 g/mol
LogP0.57
Rot. Bonds4

About (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 54876283) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID54876283
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESCCOC(=O)C1CCCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C12H17NO5/c1-2-18-12(17)9-5-3-4-8-13(9)10(14)6-7-11(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)/b7-6+
InChIKeyAXEAURNHVXJWQE-VOTSOKGWSA-N
XLogP0.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid (CID 54876283) is (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid is CCOC(=O)C1CCCCN1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is AXEAURNHVXJWQE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-18-12(17)9-5-3-4-8-13(9)10(14)6-7-11(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54876283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).