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

C19H32N2O — CID 45237850

IUPAC1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
SMILESCCNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H32N2O/c1-4-20-11-9-16-7-8-18(22)21(16)12-10-14-5-6-15-13-17(14)19(15,2)3/h5,15-17,20H,4,6-13H2,1-3H3/t15-,16?,17-/m0/s1
InChIKeyIYCZNDHNMGNGJI-QRFGZVGRSA-N
MW304.48 g/mol
LogP3.36
Rot. Bonds7

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

1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one (PubChem CID 45237850) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(ethylamino)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-(ethylamino)ethyl]pyrrolidin-2-one
PubChem CID45237850
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
SMILESCCNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H32N2O/c1-4-20-11-9-16-7-8-18(22)21(16)12-10-14-5-6-15-13-17(14)19(15,2)3/h5,15-17,20H,4,6-13H2,1-3H3/t15-,16?,17-/m0/s1
InChIKeyIYCZNDHNMGNGJI-QRFGZVGRSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[[(1S,4S,6S)-4-[2-(cyclopentylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3,3-dimethylbutanamide
CID 38027296
N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38028810
N-[1-(1-cyclobutylpiperidin-3-yl)ethyl]-2-(cyclohexen-1-yl)acetamide
CID 122136654
N-cyclohexyl-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)acetamide
CID 101897235
(2S,4S)-4-Amino-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-EN-2-YL]methyl}-N-isopropylpyrrolidine-2-carboxamide
CID 56700997
2-cyclohex-1-en-1-yl-N-[(1-isopropylpyrrolidin-3-yl)methyl]acetamide
CID 56710208
N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 11235468
N-[(3aS,4S,7S,7aS)-5,7-dihexyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 12078742
(3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
CID 58952483
[3-(3-Ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone
CID 91343808
1-[3-(1-Aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one
CID 91406990
5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one
CID 138726243

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-(ethylamino)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-(ethylamino)ethyl]pyrrolidin-2-one (CID 45237850) is 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(ethylamino)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-(ethylamino)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-(ethylamino)ethyl]pyrrolidin-2-one is CCNCCC1CCC(=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-(ethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is IYCZNDHNMGNGJI-QRFGZVGRSA-N. The full InChI is InChI=1S/C19H32N2O/c1-4-20-11-9-16-7-8-18(22)21(16)12-10-14-5-6-15-13-17(14)19(15,2)3/h5,15-17,20H,4,6-13H2,1-3H3/t15-,16?,17-/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-(ethylamino)ethyl]pyrrolidin-2-one?
1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 304.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 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-(ethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45237850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).