ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate

C17H27NO2 — CID 10084898

IUPACethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC=C1N1CCCCCC1
InChIInChI=1S/C17H27NO2/c1-3-11-17(16(19)20-4-2)12-9-10-15(17)18-13-7-5-6-8-14-18/h3,10H,1,4-9,11-14H2,2H3
InChIKeyVFSVHGKIKHIQDL-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate

ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate (PubChem CID 10084898) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate
PubChem CID10084898
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC=C1N1CCCCCC1
InChIInChI=1S/C17H27NO2/c1-3-11-17(16(19)20-4-2)12-9-10-15(17)18-13-7-5-6-8-14-18/h3,10H,1,4-9,11-14H2,2H3
InChIKeyVFSVHGKIKHIQDL-UHFFFAOYSA-N
XLogP3.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(azepan-1-yl)-1-methylcyclohex-2-ene-1-carboxylate
CID 10015734
ethyl 2-piperidin-1-yl-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate
CID 10016363
ethyl 1-[(E)-prop-1-enyl]-2-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10061318
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-prop-2-enyl-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate
CID 11776839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate (CID 10084898) is ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate is C=CCC1(C(=O)OCC)CCC=C1N1CCCCCC1.
What is the InChIKey of ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate?
The InChIKey is VFSVHGKIKHIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-11-17(16(19)20-4-2)12-9-10-15(17)18-13-7-5-6-8-14-18/h3,10H,1,4-9,11-14H2,2H3.
What are the key properties of ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate?
ethyl 2-(azepan-1-yl)-1-prop-2-enylcyclopent-2-ene-1-carboxylate has a molecular weight of 277.41 g/mol, XLogP of 3.67, 5 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-prop-2-enylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 10084898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).