(2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid

C8H14N2O2 — CID 124527081

IUPAC(2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@H]1CN2CCN1C[C@H]2C(=O)O
InChIInChI=1S/C8H14N2O2/c1-6-4-10-3-2-9(6)5-7(10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyXTSUQONFOCEDPZ-BQBZGAKWSA-N
MW170.21 g/mol
LogP-0.54
Rot. Bonds1

About (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid

(2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 124527081) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID124527081
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@H]1CN2CCN1C[C@H]2C(=O)O
InChIInChI=1S/C8H14N2O2/c1-6-4-10-3-2-9(6)5-7(10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyXTSUQONFOCEDPZ-BQBZGAKWSA-N
XLogP-0.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2,4-dimethylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 104876902
4-ethyl-2-(4-ethyl-3-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 63620374
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667
1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201
bis[(2R)-4-cyclobutyl-2-methylpiperazin-1-yl]methanone
CID 174680889
(2S,5R)-1-tert-butyl-5-methylpyrrolidine-2-carboxylic acid
CID 67058366
2-(3,4,5-trimethylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 114540602
1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid
CID 150938879
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
2-(3-ethyl-4-methylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996398
4-hydroxy-1-(2-methylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61207457
1-cyclopropyl-3-methylpiperidine-4-carboxylic acid
CID 83846866

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid (CID 124527081) is (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid is C[C@H]1CN2CCN1C[C@H]2C(=O)O.
What is the InChIKey of (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XTSUQONFOCEDPZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6-4-10-3-2-9(6)5-7(10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid?
(2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-1,4-diazabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 124527081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).