ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

C21H34N2O2 — CID 134979744

IUPACethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCCCC[C@@]1(C)C(C)C=CC(N2CCCC2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C21H34N2O2/c1-5-7-8-13-20(4)17(3)11-12-18(23-14-9-10-15-23)21(20,16-22)19(24)25-6-2/h11-12,17-18H,5-10,13-15H2,1-4H3/t17?,18?,20-,21-/m0/s1
InChIKeyDMLCDLBWSDEEFU-RQWVFBBXSA-N
MW346.52 g/mol
LogP4.32
Rot. Bonds7

About ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134979744) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134979744
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nameethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCCCC[C@@]1(C)C(C)C=CC(N2CCCC2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C21H34N2O2/c1-5-7-8-13-20(4)17(3)11-12-18(23-14-9-10-15-23)21(20,16-22)19(24)25-6-2/h11-12,17-18H,5-10,13-15H2,1-4H3/t17?,18?,20-,21-/m0/s1
InChIKeyDMLCDLBWSDEEFU-RQWVFBBXSA-N
XLogP4.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.32
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'}

Analyze ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

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
Methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate
CID 134980804
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
ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 13446617
ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 13446619
2-(2,4,4-Trimethylpyrrolidin-1-yl)ethyl 2-cyclohex-2-en-1-yl-2-cyclopent-2-en-1-ylacetate;hydrochloride
CID 24181132

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134979744) is ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is CCCCC[C@@]1(C)C(C)C=CC(N2CCCC2)[C@@]1(C#N)C(=O)OCC.
What is the InChIKey of ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is DMLCDLBWSDEEFU-RQWVFBBXSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-5-7-8-13-20(4)17(3)11-12-18(23-14-9-10-15-23)21(20,16-22)19(24)25-6-2/h11-12,17-18H,5-10,13-15H2,1-4H3/t17?,18?,20-,21-/m0/s1.
What are the key properties of ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 346.52 g/mol, XLogP of 4.32, 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-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134979744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).