ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

C20H32N2O2 — CID 134980305

IUPACethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCCCC[C@@]1(C)CC=CC(N2CCCC2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C20H32N2O2/c1-4-6-7-12-19(3)13-10-11-17(22-14-8-9-15-22)20(19,16-21)18(23)24-5-2/h10-11,17H,4-9,12-15H2,1-3H3/t17?,19-,20-/m0/s1
InChIKeyXNLNIULSSIAEIA-MFUMQWNRSA-N
MW332.49 g/mol
LogP4.07
Rot. Bonds7

About ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134980305) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134980305
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nameethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCCCC[C@@]1(C)CC=CC(N2CCCC2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C20H32N2O2/c1-4-6-7-12-19(3)13-10-11-17(22-14-8-9-15-22)20(19,16-21)18(23)24-5-2/h10-11,17H,4-9,12-15H2,1-3H3/t17?,19-,20-/m0/s1
InChIKeyXNLNIULSSIAEIA-MFUMQWNRSA-N
XLogP4.07
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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 7-[(1R,2S)-2-oct-1-enyl-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
CID 68122193
ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
CID 88825607
2-(2,4,4-Trimethylpyrrolidin-1-yl)ethyl 2-cyclohex-2-en-1-yl-2-cyclopent-2-en-1-ylacetate
CID 407411

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134980305) is ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is CCCCC[C@@]1(C)CC=CC(N2CCCC2)[C@@]1(C#N)C(=O)OCC.
What is the InChIKey of ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is XNLNIULSSIAEIA-MFUMQWNRSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-4-6-7-12-19(3)13-10-11-17(22-14-8-9-15-22)20(19,16-21)18(23)24-5-2/h10-11,17H,4-9,12-15H2,1-3H3/t17?,19-,20-/m0/s1.
What are the key properties of ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-1-cyano-6-methyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).