1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C19H31NO2 — CID 166100840

IUPAC1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OCC23CCCC(CC(CC)C2)C3)C1
InChIInChI=1S/C19H31NO2/c1-3-15-10-16-6-5-8-19(11-15,12-16)14-22-17-7-9-20(13-17)18(21)4-2/h4,15-17H,2-3,5-14H2,1H3
InChIKeySPFMPAUSIBVIIX-UHFFFAOYSA-N
MW305.46 g/mol
LogP3.79
Rot. Bonds5

About 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100840) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100840
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OCC23CCCC(CC(CC)C2)C3)C1
InChIInChI=1S/C19H31NO2/c1-3-15-10-16-6-5-8-19(11-15,12-16)14-22-17-7-9-20(13-17)18(21)4-2/h4,15-17H,2-3,5-14H2,1H3
InChIKeySPFMPAUSIBVIIX-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100840) is 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(OCC23CCCC(CC(CC)C2)C3)C1.
What is the InChIKey of 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SPFMPAUSIBVIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-15-10-16-6-5-8-19(11-15,12-16)14-22-17-7-9-20(13-17)18(21)4-2/h4,15-17H,2-3,5-14H2,1H3.
What are the key properties of 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 305.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).