ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate

C26H45NO2 — CID 88825607

IUPACethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
SMILESCCCCCC/C=C/[C@H]1C=CC(N2CCCC2)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C26H45NO2/c1-3-5-6-7-8-11-16-23-19-20-25(27-21-14-15-22-27)24(23)17-12-9-10-13-18-26(28)29-4-2/h11,16,19-20,23-25H,3-10,12-15,17-18,21-22H2,1-2H3/b16-11+/t23-,24+,25?/m0/s1
InChIKeyDFBCHJDIHWHMPY-KXPDWYDCSA-N
MW403.65 g/mol
LogP6.68
Rot. Bonds15

About ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate

ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate (PubChem CID 88825607) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
PubChem CID88825607
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Nameethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
SMILESCCCCCC/C=C/[C@H]1C=CC(N2CCCC2)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C26H45NO2/c1-3-5-6-7-8-11-16-23-19-20-25(27-21-14-15-22-27)24(23)17-12-9-10-13-18-26(28)29-4-2/h11,16,19-20,23-25H,3-10,12-15,17-18,21-22H2,1-2H3/b16-11+/t23-,24+,25?/m0/s1
InChIKeyDFBCHJDIHWHMPY-KXPDWYDCSA-N
XLogP6.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134979744
ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134979914
ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980305
methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980404
ethyl (1S,6S)-1-cyano-6-methyl-6-(3-methylpent-4-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980507
ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-(3-methylpent-4-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980508
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium
CID 58163587
3-(dimethylamino)propyl 11-[(1R)-cyclopent-2-en-1-yl]undecanoate
CID 58163588
3-(dimethylamino)propyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 58163591
3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium
CID 58163592
ethyl 7-[(1R,5R)-5-oct-1-enyl-2-pyrrolidin-1-ylcyclopent-2-en-1-yl]heptanoate
CID 68121789

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate (CID 88825607) is ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate is CCCCCC/C=C/[C@H]1C=CC(N2CCCC2)[C@@H]1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate?
The InChIKey is DFBCHJDIHWHMPY-KXPDWYDCSA-N. The full InChI is InChI=1S/C26H45NO2/c1-3-5-6-7-8-11-16-23-19-20-25(27-21-14-15-22-27)24(23)17-12-9-10-13-18-26(28)29-4-2/h11,16,19-20,23-25H,3-10,12-15,17-18,21-22H2,1-2H3/b16-11+/t23-,24+,25?/m0/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate?
ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate has a molecular weight of 403.65 g/mol, XLogP of 6.68, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 88825607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).