[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate

C17H26N3O3+ — CID 8776758

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc[nH+]c1N1CCCC1
InChIInChI=1S/C17H25N3O3/c1-3-7-13(2)19-15(21)12-23-17(22)14-8-6-9-18-16(14)20-10-4-5-11-20/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyZJLDLEIQMPEDEV-ZDUSSCGKSA-O
MW320.41 g/mol
LogP1.56
Rot. Bonds7

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate (PubChem CID 8776758) has the molecular formula C17H26N3O3+ and a molecular weight of 320.41 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
PubChem CID8776758
Molecular FormulaC17H26N3O3+
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc[nH+]c1N1CCCC1
InChIInChI=1S/C17H25N3O3/c1-3-7-13(2)19-15(21)12-23-17(22)14-8-6-9-18-16(14)20-10-4-5-11-20/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyZJLDLEIQMPEDEV-ZDUSSCGKSA-O
XLogP1.56
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-phenoxybenzoate
CID 2498353
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2549602
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 9455755
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 8006400
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-benzamidobenzoate
CID 2662915
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18141846
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 18081778
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate (CID 8776758) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate is CCC[C@H](C)NC(=O)COC(=O)c1ccc[nH+]c1N1CCCC1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The InChIKey is ZJLDLEIQMPEDEV-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H25N3O3/c1-3-7-13(2)19-15(21)12-23-17(22)14-8-6-9-18-16(14)20-10-4-5-11-20/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 8776758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).