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

C21H35NO2 — CID 134980404

IUPACmethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C
InChIInChI=1S/C21H35NO2/c1-16(2)9-7-10-17(3)15-18-11-8-12-19(20(18)21(23)24-4)22-13-5-6-14-22/h8-9,12,17-20H,5-7,10-11,13-15H2,1-4H3/t17?,18-,19?,20-/m1/s1
InChIKeyOECQUCVOYBCKBE-CQJJOKNBSA-N
MW333.52 g/mol
LogP4.59
Rot. Bonds7

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

methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134980404) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134980404
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Namemethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C
InChIInChI=1S/C21H35NO2/c1-16(2)9-7-10-17(3)15-18-11-8-12-19(20(18)21(23)24-4)22-13-5-6-14-22/h8-9,12,17-20H,5-7,10-11,13-15H2,1-4H3/t17?,18-,19?,20-/m1/s1
InChIKeyOECQUCVOYBCKBE-CQJJOKNBSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Grandisine G
CID 16086545
methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
CID 162969423
Methyl 8a-(1-pyrrolidinyl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate
CID 363785
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
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
methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980810
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134980404) is methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1CC(C)CCC=C(C)C.
What is the InChIKey of methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is OECQUCVOYBCKBE-CQJJOKNBSA-N. The full InChI is InChI=1S/C21H35NO2/c1-16(2)9-7-10-17(3)15-18-11-8-12-19(20(18)21(23)24-4)22-13-5-6-14-22/h8-9,12,17-20H,5-7,10-11,13-15H2,1-4H3/t17?,18-,19?,20-/m1/s1.
What are the key properties of methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 333.52 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).