(3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione

C17H18ClNO2 — CID 10881235

IUPAC(3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione
SMILESC=CC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1CC(=C)Cl
InChIInChI=1S/C17H18ClNO2/c1-3-7-14-15(10-12(2)18)17(21)19(16(14)20)11-13-8-5-4-6-9-13/h3-6,8-9,14-15H,1-2,7,10-11H2/t14-,15-/m0/s1
InChIKeyNRERAOWMZJZMIU-GJZGRUSLSA-N
MW303.79 g/mol
LogP3.51
Rot. Bonds6

About (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione

(3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione (PubChem CID 10881235) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione
PubChem CID10881235
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione
SMILESC=CC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1CC(=C)Cl
InChIInChI=1S/C17H18ClNO2/c1-3-7-14-15(10-12(2)18)17(21)19(16(14)20)11-13-8-5-4-6-9-13/h3-6,8-9,14-15H,1-2,7,10-11H2/t14-,15-/m0/s1
InChIKeyNRERAOWMZJZMIU-GJZGRUSLSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione?
The IUPAC name of (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione (CID 10881235) is (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione?
The canonical SMILES for (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione is C=CC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1CC(=C)Cl.
What is the InChIKey of (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione?
The InChIKey is NRERAOWMZJZMIU-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-3-7-14-15(10-12(2)18)17(21)19(16(14)20)11-13-8-5-4-6-9-13/h3-6,8-9,14-15H,1-2,7,10-11H2/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione?
(3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione has a molecular weight of 303.79 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione is sourced from PubChem (CID 10881235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).