methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate

C12H21NO2 — CID 129374649

IUPACmethyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate
SMILESCOC(=O)CCN1C[C@@H]2CCC[C@H](C2)C1
InChIInChI=1S/C12H21NO2/c1-15-12(14)5-6-13-8-10-3-2-4-11(7-10)9-13/h10-11H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyUHBCTVLVGNABLA-GHMZBOCLSA-N
MW211.30 g/mol
LogP1.67
Rot. Bonds3

About methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate

methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate (PubChem CID 129374649) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate
PubChem CID129374649
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate
SMILESCOC(=O)CCN1C[C@@H]2CCC[C@H](C2)C1
InChIInChI=1S/C12H21NO2/c1-15-12(14)5-6-13-8-10-3-2-4-11(7-10)9-13/h10-11H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyUHBCTVLVGNABLA-GHMZBOCLSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate?
The IUPAC name of methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate (CID 129374649) is methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate is COC(=O)CCN1C[C@@H]2CCC[C@H](C2)C1.
What is the InChIKey of methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate?
The InChIKey is UHBCTVLVGNABLA-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-15-12(14)5-6-13-8-10-3-2-4-11(7-10)9-13/h10-11H,2-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate?
methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate has a molecular weight of 211.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate is sourced from PubChem (CID 129374649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).