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

C16H27NO2 — CID 10015734

IUPACethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC=C1N1CCCCCC1
InChIInChI=1S/C16H27NO2/c1-3-19-15(18)16(2)11-7-6-10-14(16)17-12-8-4-5-9-13-17/h10H,3-9,11-13H2,1-2H3
InChIKeyYGDGDRZRVJZMKA-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.50
Rot. Bonds3

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

ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate (PubChem CID 10015734) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate
PubChem CID10015734
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC=C1N1CCCCCC1
InChIInChI=1S/C16H27NO2/c1-3-19-15(18)16(2)11-7-6-10-14(16)17-12-8-4-5-9-13-17/h10H,3-9,11-13H2,1-2H3
InChIKeyYGDGDRZRVJZMKA-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate
CID 71019149
ethyl 2-piperidin-1-yl-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate
CID 10016363
Ethyl 1-methyl-2-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10037171
Ethyl 1-methyl-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10037812
ethyl 1-[(E)-prop-1-enyl]-2-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10061318
Ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate
CID 10084898
Ethyl 2-piperidin-1-yl-1-prop-2-enylcyclopent-2-ene-1-carboxylate
CID 10106818
ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate
CID 10266297
Ethyl 2-(azepan-1-yl)-1-methylcyclopent-2-ene-1-carboxylate
CID 10354800
Ethyl 1-methyl-2-piperidin-1-ylcyclopent-2-ene-1-carboxylate
CID 10399281
Ethyl 1-ethyl-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10400656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate (CID 10015734) is ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate is CCOC(=O)C1(C)CCCC=C1N1CCCCCC1.
What is the InChIKey of ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate?
The InChIKey is YGDGDRZRVJZMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-19-15(18)16(2)11-7-6-10-14(16)17-12-8-4-5-9-13-17/h10H,3-9,11-13H2,1-2H3.
What are the key properties of ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate?
ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 3.50, 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-methylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10015734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).