[2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone

C13H20N2O3 — CID 14471861

IUPAC[2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone
SMILESCOCC1CCCN1C(=O)N1OC2C=CC1CC2
InChIInChI=1S/C13H20N2O3/c1-17-9-11-3-2-8-14(11)13(16)15-10-4-6-12(18-15)7-5-10/h4,6,10-12H,2-3,5,7-9H2,1H3
InChIKeyWSRXUIWJZIPXOI-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.55
Rot. Bonds2

About [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone

[2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone (PubChem CID 14471861) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone.

Molecular Properties

Compound Name[2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone
PubChem CID14471861
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone
SMILESCOCC1CCCN1C(=O)N1OC2C=CC1CC2
InChIInChI=1S/C13H20N2O3/c1-17-9-11-3-2-8-14(11)13(16)15-10-4-6-12(18-15)7-5-10/h4,6,10-12H,2-3,5,7-9H2,1H3
InChIKeyWSRXUIWJZIPXOI-UHFFFAOYSA-N
XLogP1.55
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone?
The IUPAC name of [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone (CID 14471861) is [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone.
What is the SMILES notation for [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone?
The canonical SMILES for [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone is COCC1CCCN1C(=O)N1OC2C=CC1CC2.
What is the InChIKey of [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone?
The InChIKey is WSRXUIWJZIPXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-17-9-11-3-2-8-14(11)13(16)15-10-4-6-12(18-15)7-5-10/h4,6,10-12H,2-3,5,7-9H2,1H3.
What are the key properties of [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone?
[2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone has a molecular weight of 252.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone is sourced from PubChem (CID 14471861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).