cerium;1-[2-(phenoxy)ethyl]pyrrolidine

C12H16CeNO- — CID 87864485

IUPACcerium;1-[2-(phenoxy)ethyl]pyrrolidine
SMILES[Ce].[c-]1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C12H16NO.Ce/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;/h2-3,6-7H,4-5,8-11H2;/q-1;
InChIKeyHWPRVQRVDGBQPE-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.96
Rot. Bonds4

About cerium;1-[2-(phenoxy)ethyl]pyrrolidine

cerium;1-[2-(phenoxy)ethyl]pyrrolidine (PubChem CID 87864485) has the molecular formula C12H16CeNO- and a molecular weight of 330.38 g/mol. Its IUPAC name is cerium;1-[2-(phenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Namecerium;1-[2-(phenoxy)ethyl]pyrrolidine
PubChem CID87864485
Molecular FormulaC12H16CeNO-
Molecular Weight330.38 g/mol
Exact Mass330.03
IUPAC Namecerium;1-[2-(phenoxy)ethyl]pyrrolidine
SMILES[Ce].[c-]1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C12H16NO.Ce/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;/h2-3,6-7H,4-5,8-11H2;/q-1;
InChIKeyHWPRVQRVDGBQPE-UHFFFAOYSA-N
XLogP1.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cerium;1-[2-(phenoxy)ethyl]pyrrolidine?
The IUPAC name of cerium;1-[2-(phenoxy)ethyl]pyrrolidine (CID 87864485) is cerium;1-[2-(phenoxy)ethyl]pyrrolidine.
What is the SMILES notation for cerium;1-[2-(phenoxy)ethyl]pyrrolidine?
The canonical SMILES for cerium;1-[2-(phenoxy)ethyl]pyrrolidine is [Ce].[c-]1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of cerium;1-[2-(phenoxy)ethyl]pyrrolidine?
The InChIKey is HWPRVQRVDGBQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO.Ce/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;/h2-3,6-7H,4-5,8-11H2;/q-1;.
What are the key properties of cerium;1-[2-(phenoxy)ethyl]pyrrolidine?
cerium;1-[2-(phenoxy)ethyl]pyrrolidine has a molecular weight of 330.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;1-[2-(phenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 87864485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).