3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate

C12H18NO4- — CID 23135204

IUPAC3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCN(C(=O)[O-])C1
InChIInChI=1S/C12H19NO4/c1-3-6-12(10(14)17-4-2)7-5-8-13(9-12)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)/p-1
InChIKeyTTZOMTXLMMXWOU-UHFFFAOYSA-M
MW240.28 g/mol
LogP0.55
Rot. Bonds4

About 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate

3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate (PubChem CID 23135204) has the molecular formula C12H18NO4- and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate
PubChem CID23135204
Molecular FormulaC12H18NO4-
Molecular Weight240.28 g/mol
Exact Mass240.12
IUPAC Name3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCN(C(=O)[O-])C1
InChIInChI=1S/C12H19NO4/c1-3-6-12(10(14)17-4-2)7-5-8-13(9-12)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)/p-1
InChIKeyTTZOMTXLMMXWOU-UHFFFAOYSA-M
XLogP0.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate (CID 23135204) is 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate is C=CCC1(C(=O)OCC)CCCN(C(=O)[O-])C1.
What is the InChIKey of 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is TTZOMTXLMMXWOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO4/c1-3-6-12(10(14)17-4-2)7-5-8-13(9-12)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)/p-1.
What are the key properties of 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate?
3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 23135204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).