ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

C22H37NO2 — CID 134979914

IUPACethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C
InChIInChI=1S/C22H37NO2/c1-5-25-22(24)21-19(16-18(4)11-8-10-17(2)3)12-9-13-20(21)23-14-6-7-15-23/h9-10,13,18-21H,5-8,11-12,14-16H2,1-4H3/t18?,19-,20?,21-/m1/s1
InChIKeyHLGASKBMOZETOX-GOLJUSPKSA-N
MW347.54 g/mol
LogP4.98
Rot. Bonds8

About ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134979914) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134979914
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Nameethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C
InChIInChI=1S/C22H37NO2/c1-5-25-22(24)21-19(16-18(4)11-8-10-17(2)3)12-9-13-20(21)23-14-6-7-15-23/h9-10,13,18-21H,5-8,11-12,14-16H2,1-4H3/t18?,19-,20?,21-/m1/s1
InChIKeyHLGASKBMOZETOX-GOLJUSPKSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate
CID 53259156
ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134979744
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 (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134991254
Ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134992023
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
Ethyl 4-methyl-8a-(1-pyrrolidinyl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate
CID 363375
(2-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid methyl ester
CID 579056

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134979914) is ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C.
What is the InChIKey of ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is HLGASKBMOZETOX-GOLJUSPKSA-N. The full InChI is InChI=1S/C22H37NO2/c1-5-25-22(24)21-19(16-18(4)11-8-10-17(2)3)12-9-13-20(21)23-14-6-7-15-23/h9-10,13,18-21H,5-8,11-12,14-16H2,1-4H3/t18?,19-,20?,21-/m1/s1.
What are the key properties of ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 347.54 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134979914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).