methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate

C12H14N2O3 — CID 122462282

IUPACmethyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)CN1C(=O)c1ccccn1
InChIInChI=1S/C12H14N2O3/c1-8-7-14(10(8)12(16)17-2)11(15)9-5-3-4-6-13-9/h3-6,8,10H,7H2,1-2H3/t8-,10-/m0/s1
InChIKeyLIUPTKURISKVEK-WPRPVWTQSA-N
MW234.25 g/mol
LogP0.72
Rot. Bonds2

About methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate

methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate (PubChem CID 122462282) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate
PubChem CID122462282
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)CN1C(=O)c1ccccn1
InChIInChI=1S/C12H14N2O3/c1-8-7-14(10(8)12(16)17-2)11(15)9-5-3-4-6-13-9/h3-6,8,10H,7H2,1-2H3/t8-,10-/m0/s1
InChIKeyLIUPTKURISKVEK-WPRPVWTQSA-N
XLogP0.72
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4S)-3-methyl-1-(pyridine-2-carbonyl)piperidine-4-carboxylate
CID 99834690
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate
CID 176763980
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
(3,5-dimethylpiperazin-1-yl)-pyridin-2-ylmethanone;dihydrochloride
CID 119564691
(2,5-diethylpiperazin-1-yl)-pyridin-2-ylmethanone
CID 64978517
(3,5-dimethyl-4-phenylpiperazin-1-yl)-pyridin-2-ylmethanone
CID 110662556
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 95784052
[(5R)-3-methyl-6-azabicyclo[3.1.1]heptan-6-yl]-pyridin-2-ylmethanone
CID 176763799
(2,6-dimethylpiperazin-1-yl)-pyridin-2-ylmethanone
CID 63911767
pyridin-2-yl-(2,5,5-trimethylpiperazin-1-yl)methanone
CID 82243120

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate (CID 122462282) is methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](C)CN1C(=O)c1ccccn1.
What is the InChIKey of methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate?
The InChIKey is LIUPTKURISKVEK-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-7-14(10(8)12(16)17-2)11(15)9-5-3-4-6-13-9/h3-6,8,10H,7H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate?
methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-1-(pyridine-2-carbonyl)azetidine-2-carboxylate is sourced from PubChem (CID 122462282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).