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

C26H25NO2 — CID 11292027

IUPACethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO2/c1-2-29-25(28)19-18-24-20-27(24)26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24H,2,20H2,1H3/b19-18+
InChIKeyMQHAPKUCLKEGIY-VHEBQXMUSA-N
MW383.49 g/mol
LogP4.78
Rot. Bonds7

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

ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate (PubChem CID 11292027) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
PubChem CID11292027
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Nameethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO2/c1-2-29-25(28)19-18-24-20-27(24)26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24H,2,20H2,1H3/b19-18+
InChIKeyMQHAPKUCLKEGIY-VHEBQXMUSA-N
XLogP4.78
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.78
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate
CID 10023867
ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate
CID 101355177
methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate
CID 11259936
ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
CID 142709046
2-[(Z)-pent-1-enyl]-1-tritylaziridine
CID 10618076
prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10649820
ethyl (E)-4-ethyl-4-phenylhex-2-enoate
CID 67597719
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,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate (CID 11292027) is ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate is CCOC(=O)/C=C/C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate?
The InChIKey is MQHAPKUCLKEGIY-VHEBQXMUSA-N. The full InChI is InChI=1S/C26H25NO2/c1-2-29-25(28)19-18-24-20-27(24)26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24H,2,20H2,1H3/b19-18+.
What are the key properties of ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate?
ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate has a molecular weight of 383.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate is sourced from PubChem (CID 11292027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).