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

C18H30N2O — CID 45208704

IUPAC1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(methylamino)ethyl]pyrrolidin-2-one
SMILESCNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H30N2O/c1-18(2)14-5-4-13(16(18)12-14)9-11-20-15(8-10-19-3)6-7-17(20)21/h4,14-16,19H,5-12H2,1-3H3/t14-,15?,16-/m0/s1
InChIKeyFNXHCEWVPUYZIF-AQOJYXMDSA-N
MW290.45 g/mol
LogP2.97
Rot. Bonds6

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

1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(methylamino)ethyl]pyrrolidin-2-one (PubChem CID 45208704) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(methylamino)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-(methylamino)ethyl]pyrrolidin-2-one
PubChem CID45208704
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(methylamino)ethyl]pyrrolidin-2-one
SMILESCNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H30N2O/c1-18(2)14-5-4-13(16(18)12-14)9-11-20-15(8-10-19-3)6-7-17(20)21/h4,14-16,19H,5-12H2,1-3H3/t14-,15?,16-/m0/s1
InChIKeyFNXHCEWVPUYZIF-AQOJYXMDSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(methylamino)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-(methylamino)ethyl]pyrrolidin-2-one (CID 45208704) is 1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(methylamino)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-(methylamino)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-(methylamino)ethyl]pyrrolidin-2-one is CNCCC1CCC(=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-(methylamino)ethyl]pyrrolidin-2-one?
The InChIKey is FNXHCEWVPUYZIF-AQOJYXMDSA-N. The full InChI is InChI=1S/C18H30N2O/c1-18(2)14-5-4-13(16(18)12-14)9-11-20-15(8-10-19-3)6-7-17(20)21/h4,14-16,19H,5-12H2,1-3H3/t14-,15?,16-/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-(methylamino)ethyl]pyrrolidin-2-one?
1-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-5-[2-(methylamino)ethyl]pyrrolidin-2-one has a molecular weight of 290.45 g/mol, XLogP of 2.97, 6 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-(methylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45208704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).