ethyl 1-hexyl-3-pentylaziridine-2-carboxylate

C16H31NO2 — CID 15499325

IUPACethyl 1-hexyl-3-pentylaziridine-2-carboxylate
SMILESCCCCCCN1C(CCCCC)C1C(=O)OCC
InChIInChI=1S/C16H31NO2/c1-4-7-9-11-13-17-14(12-10-8-5-2)15(17)16(18)19-6-3/h14-15H,4-13H2,1-3H3
InChIKeyIWNJZKGQWORXFT-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.76
Rot. Bonds11

About ethyl 1-hexyl-3-pentylaziridine-2-carboxylate

ethyl 1-hexyl-3-pentylaziridine-2-carboxylate (PubChem CID 15499325) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is ethyl 1-hexyl-3-pentylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-3-pentylaziridine-2-carboxylate
PubChem CID15499325
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nameethyl 1-hexyl-3-pentylaziridine-2-carboxylate
SMILESCCCCCCN1C(CCCCC)C1C(=O)OCC
InChIInChI=1S/C16H31NO2/c1-4-7-9-11-13-17-14(12-10-8-5-2)15(17)16(18)19-6-3/h14-15H,4-13H2,1-3H3
InChIKeyIWNJZKGQWORXFT-UHFFFAOYSA-N
XLogP3.76
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
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ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate
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ethyl 1-heptylpiperidine-4-carboxylate
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ethyl 3-hexylcyclopentane-1-carboxylate
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pentakis(ethyl octanoate);hexane
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ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
CID 10364555
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-3-pentylaziridine-2-carboxylate?
The IUPAC name of ethyl 1-hexyl-3-pentylaziridine-2-carboxylate (CID 15499325) is ethyl 1-hexyl-3-pentylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-3-pentylaziridine-2-carboxylate?
The canonical SMILES for ethyl 1-hexyl-3-pentylaziridine-2-carboxylate is CCCCCCN1C(CCCCC)C1C(=O)OCC.
What is the InChIKey of ethyl 1-hexyl-3-pentylaziridine-2-carboxylate?
The InChIKey is IWNJZKGQWORXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-4-7-9-11-13-17-14(12-10-8-5-2)15(17)16(18)19-6-3/h14-15H,4-13H2,1-3H3.
What are the key properties of ethyl 1-hexyl-3-pentylaziridine-2-carboxylate?
ethyl 1-hexyl-3-pentylaziridine-2-carboxylate has a molecular weight of 269.43 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-3-pentylaziridine-2-carboxylate is sourced from PubChem (CID 15499325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).