1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one

C20H34N2O2 — CID 118755195

IUPAC1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
SMILESCOCCNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H34N2O2/c1-20(2)16-5-4-15(18(20)14-16)9-12-22-17(6-7-19(22)23)8-10-21-11-13-24-3/h4,16-18,21H,5-14H2,1-3H3/t16-,17?,18-/m0/s1
InChIKeyACDJGVLXBMDCCO-RGBJRUIASA-N
MW334.50 g/mol
LogP2.99
Rot. Bonds9

About 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one

1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one (PubChem CID 118755195) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
PubChem CID118755195
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
SMILESCOCCNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H34N2O2/c1-20(2)16-5-4-15(18(20)14-16)9-12-22-17(6-7-19(22)23)8-10-21-11-13-24-3/h4,16-18,21H,5-14H2,1-3H3/t16-,17?,18-/m0/s1
InChIKeyACDJGVLXBMDCCO-RGBJRUIASA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one (CID 118755195) is 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one is COCCNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is ACDJGVLXBMDCCO-RGBJRUIASA-N. The full InChI is InChI=1S/C20H34N2O2/c1-20(2)16-5-4-15(18(20)14-16)9-12-22-17(6-7-19(22)23)8-10-21-11-13-24-3/h4,16-18,21H,5-14H2,1-3H3/t16-,17?,18-/m0/s1.
What are the key properties of 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one?
1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 334.50 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 118755195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).