ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate

C15H25NO2 — CID 10354800

IUPACethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCC=C1N1CCCCCC1
InChIInChI=1S/C15H25NO2/c1-3-18-14(17)15(2)10-8-9-13(15)16-11-6-4-5-7-12-16/h9H,3-8,10-12H2,1-2H3
InChIKeyIDTLLMOAVYMWKE-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.11
Rot. Bonds3

About ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate

ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate (PubChem CID 10354800) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate
PubChem CID10354800
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCC=C1N1CCCCCC1
InChIInChI=1S/C15H25NO2/c1-3-18-14(17)15(2)10-8-9-13(15)16-11-6-4-5-7-12-16/h9H,3-8,10-12H2,1-2H3
InChIKeyIDTLLMOAVYMWKE-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate (CID 10354800) is ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate is CCOC(=O)C1(C)CCC=C1N1CCCCCC1.
What is the InChIKey of ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate?
The InChIKey is IDTLLMOAVYMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-3-18-14(17)15(2)10-8-9-13(15)16-11-6-4-5-7-12-16/h9H,3-8,10-12H2,1-2H3.
What are the key properties of ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate?
ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 10354800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).