ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate

C14H26N2O2 — CID 83048861

IUPACethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H26N2O2/c1-3-5-13(14(17)18-4-2)16-9-8-11-6-7-12(10-16)15-11/h11-13,15H,3-10H2,1-2H3
InChIKeyGFTMGOSTEJSQGF-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.54
Rot. Bonds5

About ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate

ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate (PubChem CID 83048861) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
PubChem CID83048861
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nameethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H26N2O2/c1-3-5-13(14(17)18-4-2)16-9-8-11-6-7-12(10-16)15-11/h11-13,15H,3-10H2,1-2H3
InChIKeyGFTMGOSTEJSQGF-UHFFFAOYSA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 115314252
ethyl (2R)-2-(4-hydroxypiperidin-1-yl)pentanoate
CID 95346550
ethyl 2-[(3R)-3-methylpiperazin-1-yl]pentanoate
CID 104975735
ethyl 2-(3-hydroxy-4-methylpiperidin-1-yl)pentanoate
CID 103898050
ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate
CID 115314462
ethyl 2-[3-(aminomethyl)piperidin-1-yl]pentanoate
CID 83049640
ethyl 2-(4-piperidin-1-ylpiperidin-1-yl)pentanoate
CID 78964155
ethyl 2-(4-methylpiperazin-1-yl)pentanoate
CID 78964984
ethyl 2-thiomorpholin-4-ylpentanoate
CID 78964920
ethyl 2-(4-methylpiperidin-1-yl)butanoate
CID 64663481
ethyl (2R)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pentanoate
CID 95346669

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate?
The IUPAC name of ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate (CID 83048861) is ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate.
What is the SMILES notation for ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate?
The canonical SMILES for ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate is CCCC(C(=O)OCC)N1CCC2CCC(C1)N2.
What is the InChIKey of ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate?
The InChIKey is GFTMGOSTEJSQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-3-5-13(14(17)18-4-2)16-9-8-11-6-7-12(10-16)15-11/h11-13,15H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate?
ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate has a molecular weight of 254.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate is sourced from PubChem (CID 83048861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).