ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate

C13H15NO2 — CID 101355177

IUPACethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1CN1c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)9-8-12-10-14(12)11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3/b9-8+
InChIKeyKJLZTIPFZWGUEI-CMDGGOBGSA-N
MW217.27 g/mol
LogP1.99
Rot. Bonds4

About ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate

ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate (PubChem CID 101355177) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate
PubChem CID101355177
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1CN1c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)9-8-12-10-14(12)11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3/b9-8+
InChIKeyKJLZTIPFZWGUEI-CMDGGOBGSA-N
XLogP1.99
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
CID 11292027
ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
CID 142709046
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate
CID 69348684
ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
CID 102171774
ethyl 3-methyl-4-phenylpiperazine-1-carboxylate
CID 110658014
prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10649820
ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate
CID 102341017

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate (CID 101355177) is ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate is CCOC(=O)/C=C/C1CN1c1ccccc1.
What is the InChIKey of ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate?
The InChIKey is KJLZTIPFZWGUEI-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-16-13(15)9-8-12-10-14(12)11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate?
ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate has a molecular weight of 217.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate is sourced from PubChem (CID 101355177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).