prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate

C12H21N2O2+ — CID 54329596

IUPACprop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate
SMILESC=CCOC(=O)[N+]1(N2CCCC2)CCCC1
InChIInChI=1S/C12H21N2O2/c1-2-11-16-12(15)14(9-5-6-10-14)13-7-3-4-8-13/h2H,1,3-11H2/q+1
InChIKeyFINMNGCJLFFVLD-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.93
Rot. Bonds3

About prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate

prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate (PubChem CID 54329596) has the molecular formula C12H21N2O2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate
PubChem CID54329596
Molecular FormulaC12H21N2O2+
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Nameprop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate
SMILESC=CCOC(=O)[N+]1(N2CCCC2)CCCC1
InChIInChI=1S/C12H21N2O2/c1-2-11-16-12(15)14(9-5-6-10-14)13-7-3-4-8-13/h2H,1,3-11H2/q+1
InChIKeyFINMNGCJLFFVLD-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate (CID 54329596) is prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate is C=CCOC(=O)[N+]1(N2CCCC2)CCCC1.
What is the InChIKey of prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is FINMNGCJLFFVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O2/c1-2-11-16-12(15)14(9-5-6-10-14)13-7-3-4-8-13/h2H,1,3-11H2/q+1.
What are the key properties of prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate?
prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 225.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 54329596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).