methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate

C11H20N2O2 — CID 115314462

IUPACmethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate
SMILESCOC(=O)C(C)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H20N2O2/c1-8(11(14)15-2)13-6-5-9-3-4-10(7-13)12-9/h8-10,12H,3-7H2,1-2H3
InChIKeyLHOXIFRWSVZPLT-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.37
Rot. Bonds2

About methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate

methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate (PubChem CID 115314462) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate
PubChem CID115314462
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate
SMILESCOC(=O)C(C)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H20N2O2/c1-8(11(14)15-2)13-6-5-9-3-4-10(7-13)12-9/h8-10,12H,3-7H2,1-2H3
InChIKeyLHOXIFRWSVZPLT-UHFFFAOYSA-N
XLogP0.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-methylpropanamide
CID 115314435
methyl 2-(3-hydroxypyrrolidin-1-yl)propanoate
CID 62918498
N-butan-2-yl-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanamide;hydrochloride
CID 119927531
ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
CID 83048861
methyl 2-[(3S)-3-hydroxypiperidin-1-yl]propanoate
CID 107225880
methyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoate
CID 103936716
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 115314252
methyl 2-(3-piperazin-1-ylazetidin-1-yl)propanoate
CID 66196191
methyl 2-(3-morpholin-4-ylpyrrolidin-1-yl)propanoate
CID 63170571
3-pentan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 115313863
methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanoate
CID 60915542
methyl 2-(3-azabicyclo[3.3.1]nonan-3-yl)propanoate
CID 130479743

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate?
The IUPAC name of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate (CID 115314462) is methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate.
What is the SMILES notation for methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate?
The canonical SMILES for methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate is COC(=O)C(C)N1CCC2CCC(C1)N2.
What is the InChIKey of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate?
The InChIKey is LHOXIFRWSVZPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-8(11(14)15-2)13-6-5-9-3-4-10(7-13)12-9/h8-10,12H,3-7H2,1-2H3.
What are the key properties of methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate?
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate has a molecular weight of 212.29 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate is sourced from PubChem (CID 115314462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).