butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate

C13H24NO4+ — CID 7457990

IUPACbutyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[NH+]1[C@@H](CC)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-7-8-18-13(16)11-9-14(11)10(5-2)12(15)17-6-3/h10-11H,4-9H2,1-3H3/p+1/t10-,11-,14?/m0/s1
InChIKeyOXNCNRWJPHRDLM-RFMBEDMFSA-O
MW258.34 g/mol
LogP-0.06
Rot. Bonds8

About butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate

butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate (PubChem CID 7457990) has the molecular formula C13H24NO4+ and a molecular weight of 258.34 g/mol. Its IUPAC name is butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate
PubChem CID7457990
Molecular FormulaC13H24NO4+
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Namebutyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[NH+]1[C@@H](CC)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-7-8-18-13(16)11-9-14(11)10(5-2)12(15)17-6-3/h10-11H,4-9H2,1-3H3/p+1/t10-,11-,14?/m0/s1
InChIKeyOXNCNRWJPHRDLM-RFMBEDMFSA-O
XLogP-0.06
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate?
The IUPAC name of butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate (CID 7457990) is butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate.
What is the SMILES notation for butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate?
The canonical SMILES for butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate is CCCCOC(=O)[C@@H]1C[NH+]1[C@@H](CC)C(=O)OCC.
What is the InChIKey of butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate?
The InChIKey is OXNCNRWJPHRDLM-RFMBEDMFSA-O. The full InChI is InChI=1S/C13H23NO4/c1-4-7-8-18-13(16)11-9-14(11)10(5-2)12(15)17-6-3/h10-11H,4-9H2,1-3H3/p+1/t10-,11-,14?/m0/s1.
What are the key properties of butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate?
butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate has a molecular weight of 258.34 g/mol, XLogP of -0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate is sourced from PubChem (CID 7457990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).