ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate

C18H23NO2 — CID 101379912

IUPACethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate
SMILESCCOC(=O)C#CCCCCCN1CC1c1ccccc1
InChIInChI=1S/C18H23NO2/c1-2-21-18(20)13-9-4-3-5-10-14-19-15-17(19)16-11-7-6-8-12-16/h6-8,11-12,17H,2-5,10,14-15H2,1H3
InChIKeyJCXJKYVNYWNKEM-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.17
Rot. Bonds7

About ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate

ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate (PubChem CID 101379912) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate.

Molecular Properties

Compound Nameethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate
PubChem CID101379912
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate
SMILESCCOC(=O)C#CCCCCCN1CC1c1ccccc1
InChIInChI=1S/C18H23NO2/c1-2-21-18(20)13-9-4-3-5-10-14-19-15-17(19)16-11-7-6-8-12-16/h6-8,11-12,17H,2-5,10,14-15H2,1H3
InChIKeyJCXJKYVNYWNKEM-UHFFFAOYSA-N
XLogP3.17
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 158362173
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CID 53230801
CID 53230801
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
5-(4-methyl-2-phenylpiperazin-1-yl)pentan-1-ol
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ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
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5-ethyl-1-hex-5-ynyl-2-phenylpiperazine
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tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
methyl 4-(4-methyl-2-phenylpiperazin-1-yl)butanoate
CID 43377701
ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate
CID 25033850
5-methyl-1-octyl-2-phenylpiperazine
CID 64845541
1-heptyl-5-methyl-2-phenylpiperazine
CID 64846339

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate?
The IUPAC name of ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate (CID 101379912) is ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate.
What is the SMILES notation for ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate?
The canonical SMILES for ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate is CCOC(=O)C#CCCCCCN1CC1c1ccccc1.
What is the InChIKey of ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate?
The InChIKey is JCXJKYVNYWNKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-21-18(20)13-9-4-3-5-10-14-19-15-17(19)16-11-7-6-8-12-16/h6-8,11-12,17H,2-5,10,14-15H2,1H3.
What are the key properties of ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate?
ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate has a molecular weight of 285.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-phenylaziridin-1-yl)oct-2-ynoate is sourced from PubChem (CID 101379912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).