methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate

C16H25NO3 — CID 86786092

IUPACmethyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C16H25NO3/c1-20-15(19)8-5-7-14(18)17-12-6-11-16(13-17)9-3-2-4-10-16/h2-3H,4-13H2,1H3
InChIKeyLHRRCBNOSDLRNB-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.68
Rot. Bonds4

About methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate

methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate (PubChem CID 86786092) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate
PubChem CID86786092
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C16H25NO3/c1-20-15(19)8-5-7-14(18)17-12-6-11-16(13-17)9-3-2-4-10-16/h2-3H,4-13H2,1H3
InChIKeyLHRRCBNOSDLRNB-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.68
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 methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate (CID 86786092) is methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate is COC(=O)CCCC(=O)N1CCCC2(CC=CCC2)C1.
What is the InChIKey of methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate?
The InChIKey is LHRRCBNOSDLRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-20-15(19)8-5-7-14(18)17-12-6-11-16(13-17)9-3-2-4-10-16/h2-3H,4-13H2,1H3.
What are the key properties of methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate?
methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate has a molecular weight of 279.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate is sourced from PubChem (CID 86786092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).