methyl 7-azabicyclo[4.2.2]decane-4-carboxylate

C11H19NO2 — CID 129261220

IUPACmethyl 7-azabicyclo[4.2.2]decane-4-carboxylate
SMILESCOC(=O)C1CCC2CCC(C1)NC2
InChIInChI=1S/C11H19NO2/c1-14-11(13)9-4-2-8-3-5-10(6-9)12-7-8/h8-10,12H,2-7H2,1H3
InChIKeyFAPNVDLVTBLWPY-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds1

About methyl 7-azabicyclo[4.2.2]decane-4-carboxylate

methyl 7-azabicyclo[4.2.2]decane-4-carboxylate (PubChem CID 129261220) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 7-azabicyclo[4.2.2]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-azabicyclo[4.2.2]decane-4-carboxylate
PubChem CID129261220
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 7-azabicyclo[4.2.2]decane-4-carboxylate
SMILESCOC(=O)C1CCC2CCC(C1)NC2
InChIInChI=1S/C11H19NO2/c1-14-11(13)9-4-2-8-3-5-10(6-9)12-7-8/h8-10,12H,2-7H2,1H3
InChIKeyFAPNVDLVTBLWPY-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-azabicyclo[4.2.2]decane-4-carboxylate?
The IUPAC name of methyl 7-azabicyclo[4.2.2]decane-4-carboxylate (CID 129261220) is methyl 7-azabicyclo[4.2.2]decane-4-carboxylate.
What is the SMILES notation for methyl 7-azabicyclo[4.2.2]decane-4-carboxylate?
The canonical SMILES for methyl 7-azabicyclo[4.2.2]decane-4-carboxylate is COC(=O)C1CCC2CCC(C1)NC2.
What is the InChIKey of methyl 7-azabicyclo[4.2.2]decane-4-carboxylate?
The InChIKey is FAPNVDLVTBLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-14-11(13)9-4-2-8-3-5-10(6-9)12-7-8/h8-10,12H,2-7H2,1H3.
What are the key properties of methyl 7-azabicyclo[4.2.2]decane-4-carboxylate?
methyl 7-azabicyclo[4.2.2]decane-4-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-azabicyclo[4.2.2]decane-4-carboxylate is sourced from PubChem (CID 129261220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).