ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate

C13H15NO2 — CID 102171774

IUPACethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1N[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-12(15)9-8-11-13(14-11)10-6-4-3-5-7-10/h3-9,11,13-14H,2H2,1H3/b9-8+/t11-,13-/m1/s1
InChIKeyNFEXWQMZIYYWNY-UULPFXLMSA-N
MW217.27 g/mol
LogP1.82
Rot. Bonds4

About ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate (PubChem CID 102171774) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
PubChem CID102171774
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1N[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-12(15)9-8-11-13(14-11)10-6-4-3-5-7-10/h3-9,11,13-14H,2H2,1H3/b9-8+/t11-,13-/m1/s1
InChIKeyNFEXWQMZIYYWNY-UULPFXLMSA-N
XLogP1.82
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate (CID 102171774) is ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate?
The InChIKey is NFEXWQMZIYYWNY-UULPFXLMSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-16-12(15)9-8-11-13(14-11)10-6-4-3-5-7-10/h3-9,11,13-14H,2H2,1H3/b9-8+/t11-,13-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate has a molecular weight of 217.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 102171774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).