methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate

C12H19NO2 — CID 171951475

IUPACmethyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate
SMILESCOC(=O)CC=C1CC2CCCC(C1)N2
InChIInChI=1S/C12H19NO2/c1-15-12(14)6-5-9-7-10-3-2-4-11(8-9)13-10/h5,10-11,13H,2-4,6-8H2,1H3
InChIKeyLDOYZTCAAHQAMN-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.78
Rot. Bonds2

About methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate

methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate (PubChem CID 171951475) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate.

Molecular Properties

Compound Namemethyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate
PubChem CID171951475
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate
SMILESCOC(=O)CC=C1CC2CCCC(C1)N2
InChIInChI=1S/C12H19NO2/c1-15-12(14)6-5-9-7-10-3-2-4-11(8-9)13-10/h5,10-11,13H,2-4,6-8H2,1H3
InChIKeyLDOYZTCAAHQAMN-UHFFFAOYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate
CID 171951483
tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951478
methyl 3-cycloheptylidenepropanoate
CID 11600790
methyl 3-cyclooctylidenepropanoate
CID 11694083
methyl (3Z)-3-(3-oxocyclopentylidene)propanoate
CID 59994770
methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
CID 101139160
methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
CID 10880097
methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
CID 10877378
methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate
CID 171951556
6-azabicyclo[3.1.1]heptane;methanol
CID 169176721
(3-methoxy-3-oxopropylidene)tin
CID 88790044
CID 88705045
CID 88705045

Frequently Asked Questions

What is the IUPAC name of methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate?
The IUPAC name of methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate (CID 171951475) is methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate.
What is the SMILES notation for methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate?
The canonical SMILES for methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate is COC(=O)CC=C1CC2CCCC(C1)N2.
What is the InChIKey of methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate?
The InChIKey is LDOYZTCAAHQAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-15-12(14)6-5-9-7-10-3-2-4-11(8-9)13-10/h5,10-11,13H,2-4,6-8H2,1H3.
What are the key properties of methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate?
methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate has a molecular weight of 209.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate is sourced from PubChem (CID 171951475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).