[(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate

C23H25NO3 — CID 53248090

IUPAC[(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
SMILESCC(C)=C[C@@H]1CN(C)C(=O)[C@H]1[C@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO3/c1-16(2)14-19-15-24(3)22(25)20(19)21(17-10-6-4-7-11-17)27-23(26)18-12-8-5-9-13-18/h4-14,19-21H,15H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyKFWIFYWTNNAHML-NJDAHSKKSA-N
MW363.46 g/mol
LogP4.26
Rot. Bonds5

About [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate

[(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate (PubChem CID 53248090) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate.

Molecular Properties

Compound Name[(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
PubChem CID53248090
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
SMILESCC(C)=C[C@@H]1CN(C)C(=O)[C@H]1[C@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO3/c1-16(2)14-19-15-24(3)22(25)20(19)21(17-10-6-4-7-11-17)27-23(26)18-12-8-5-9-13-18/h4-14,19-21H,15H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyKFWIFYWTNNAHML-NJDAHSKKSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
CID 72752614
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CID 102210503
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride
CID 46230942
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
1-phenylethyl benzoate
CID 174857426
[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate
CID 10499256
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
1-phenylhexyl benzoate
CID 57263824
[hydroxy(phenyl)methyl] benzoate
CID 22715526

Frequently Asked Questions

What is the IUPAC name of [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate?
The IUPAC name of [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate (CID 53248090) is [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate.
What is the SMILES notation for [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate?
The canonical SMILES for [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate is CC(C)=C[C@@H]1CN(C)C(=O)[C@H]1[C@H](OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate?
The InChIKey is KFWIFYWTNNAHML-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H25NO3/c1-16(2)14-19-15-24(3)22(25)20(19)21(17-10-6-4-7-11-17)27-23(26)18-12-8-5-9-13-18/h4-14,19-21H,15H2,1-3H3/t19-,20-,21-/m1/s1.
What are the key properties of [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate?
[(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate has a molecular weight of 363.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate is sourced from PubChem (CID 53248090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).