ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate

C11H15N2O2+ — CID 7030576

IUPACethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[NH+]1Cc1cccnc1
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)10-8-13(10)7-9-4-3-5-12-6-9/h3-6,10H,2,7-8H2,1H3/p+1/t10-,13?/m0/s1
InChIKeyLKLGBARMLVEBQN-NKUHCKNESA-O
MW207.25 g/mol
LogP-0.59
Rot. Bonds4

About ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate

ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate (PubChem CID 7030576) has the molecular formula C11H15N2O2+ and a molecular weight of 207.25 g/mol. Its IUPAC name is ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate
PubChem CID7030576
Molecular FormulaC11H15N2O2+
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Nameethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[NH+]1Cc1cccnc1
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)10-8-13(10)7-9-4-3-5-12-6-9/h3-6,10H,2,7-8H2,1H3/p+1/t10-,13?/m0/s1
InChIKeyLKLGBARMLVEBQN-NKUHCKNESA-O
XLogP-0.59
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7316418
N-(pyridin-3-ylmethyl)propanehydrazide
CID 70312825
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate
CID 2798128
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate
CID 19075739
ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 122138928
ethyl 2-[cyclopropyl(3-pyridin-3-ylpropanoyl)amino]acetate
CID 61410175
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate (CID 7030576) is ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate is CCOC(=O)[C@@H]1C[NH+]1Cc1cccnc1.
What is the InChIKey of ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate?
The InChIKey is LKLGBARMLVEBQN-NKUHCKNESA-O. The full InChI is InChI=1S/C11H14N2O2/c1-2-15-11(14)10-8-13(10)7-9-4-3-5-12-6-9/h3-6,10H,2,7-8H2,1H3/p+1/t10-,13?/m0/s1.
What are the key properties of ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate?
ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate has a molecular weight of 207.25 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate is sourced from PubChem (CID 7030576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).