(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one

C16H22N2O — CID 42164276

IUPAC(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C(=O)CC[C@H]1CCNCc1ccccc1
InChIInChI=1S/C16H22N2O/c1-2-12-18-15(8-9-16(18)19)10-11-17-13-14-6-4-3-5-7-14/h2-7,15,17H,1,8-13H2/t15-/m0/s1
InChIKeyGZCNJSVEAZQYGI-HNNXBMFYSA-N
MW258.37 g/mol
LogP2.34
Rot. Bonds7

About (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one

(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 42164276) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one
PubChem CID42164276
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C(=O)CC[C@H]1CCNCc1ccccc1
InChIInChI=1S/C16H22N2O/c1-2-12-18-15(8-9-16(18)19)10-11-17-13-14-6-4-3-5-7-14/h2-7,15,17H,1,8-13H2/t15-/m0/s1
InChIKeyGZCNJSVEAZQYGI-HNNXBMFYSA-N
XLogP2.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one (CID 42164276) is (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1C(=O)CC[C@H]1CCNCc1ccccc1.
What is the InChIKey of (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is GZCNJSVEAZQYGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-12-18-15(8-9-16(18)19)10-11-17-13-14-6-4-3-5-7-14/h2-7,15,17H,1,8-13H2/t15-/m0/s1.
What are the key properties of (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one?
(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 258.37 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 42164276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).