ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate

C14H25NO3 — CID 62398797

IUPACethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CN2CCC1CC2
InChIInChI=1S/C14H25NO3/c1-4-18-13(16)12(10(2)3)14(17)9-15-7-5-11(14)6-8-15/h10-12,17H,4-9H2,1-3H3
InChIKeyNFTANFKJVANHOZ-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.28
Rot. Bonds4

About ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate

ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate (PubChem CID 62398797) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate
PubChem CID62398797
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CN2CCC1CC2
InChIInChI=1S/C14H25NO3/c1-4-18-13(16)12(10(2)3)14(17)9-15-7-5-11(14)6-8-15/h10-12,17H,4-9H2,1-3H3
InChIKeyNFTANFKJVANHOZ-UHFFFAOYSA-N
XLogP1.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate
CID 62394390
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
CID 62399053
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
CID 62399038
ethyl 2-fluoro-2-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)acetate
CID 105366099
ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate
CID 114502131
ethyl 3-(3-aminoazetidin-1-yl)-2-methylpropanoate
CID 65250331
ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 54894795
ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate
CID 80699832
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
CID 10642687
ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
CID 105366095
ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate
CID 66038836
ethyl 2-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylbutanoate
CID 79934291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate (CID 62398797) is ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate is CCOC(=O)C(C(C)C)C1(O)CN2CCC1CC2.
What is the InChIKey of ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate?
The InChIKey is NFTANFKJVANHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-18-13(16)12(10(2)3)14(17)9-15-7-5-11(14)6-8-15/h10-12,17H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate?
ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate has a molecular weight of 255.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate is sourced from PubChem (CID 62398797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).