1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone

C15H21NO2 — CID 4679403

IUPAC1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone
SMILESCC(=O)N1CC23C=CC(CC2CC12CCCC2)O3
InChIInChI=1S/C15H21NO2/c1-11(17)16-10-15-7-4-13(18-15)8-12(15)9-14(16)5-2-3-6-14/h4,7,12-13H,2-3,5-6,8-10H2,1H3
InChIKeyQLOISECRUXBCQN-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.27
Rot. Bonds

About 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone

1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone (PubChem CID 4679403) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone.

Molecular Properties

Compound Name1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone
PubChem CID4679403
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone
SMILESCC(=O)N1CC23C=CC(CC2CC12CCCC2)O3
InChIInChI=1S/C15H21NO2/c1-11(17)16-10-15-7-4-13(18-15)8-12(15)9-14(16)5-2-3-6-14/h4,7,12-13H,2-3,5-6,8-10H2,1H3
InChIKeyQLOISECRUXBCQN-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone?
The IUPAC name of 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone (CID 4679403) is 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone.
What is the SMILES notation for 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone?
The canonical SMILES for 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone is CC(=O)N1CC23C=CC(CC2CC12CCCC2)O3.
What is the InChIKey of 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone?
The InChIKey is QLOISECRUXBCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(17)16-10-15-7-4-13(18-15)8-12(15)9-14(16)5-2-3-6-14/h4,7,12-13H,2-3,5-6,8-10H2,1H3.
What are the key properties of 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone?
1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone has a molecular weight of 247.34 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclopentane]-3-ylethanone is sourced from PubChem (CID 4679403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).