(3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one

C15H20N2O — CID 102122782

IUPAC(3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](C)[C@@H](NCc2ccccc2)C1=O
InChIInChI=1S/C15H20N2O/c1-3-9-17-11-12(2)14(15(17)18)16-10-13-7-5-4-6-8-13/h3-8,12,14,16H,1,9-11H2,2H3/t12-,14+/m0/s1
InChIKeyKAZGWCBJUOTZDV-GXTWGEPZSA-N
MW244.34 g/mol
LogP1.81
Rot. Bonds5

About (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one

(3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one (PubChem CID 102122782) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one
PubChem CID102122782
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](C)[C@@H](NCc2ccccc2)C1=O
InChIInChI=1S/C15H20N2O/c1-3-9-17-11-12(2)14(15(17)18)16-10-13-7-5-4-6-8-13/h3-8,12,14,16H,1,9-11H2,2H3/t12-,14+/m0/s1
InChIKeyKAZGWCBJUOTZDV-GXTWGEPZSA-N
XLogP1.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.81
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 (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one (CID 102122782) is (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@H](C)[C@@H](NCc2ccccc2)C1=O.
What is the InChIKey of (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is KAZGWCBJUOTZDV-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-9-17-11-12(2)14(15(17)18)16-10-13-7-5-4-6-8-13/h3-8,12,14,16H,1,9-11H2,2H3/t12-,14+/m0/s1.
What are the key properties of (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one?
(3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 244.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 102122782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).