[[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate

C23H23N3O3 — CID 72752614

IUPAC[[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
SMILESCN1CC(c2cncn2C)C(C(OC(=O)c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C23H23N3O3/c1-25-14-18(19-13-24-15-26(19)2)20(22(25)27)21(16-9-5-3-6-10-16)29-23(28)17-11-7-4-8-12-17/h3-13,15,18,20-21H,14H2,1-2H3
InChIKeyIBZKJMVCDSSXRB-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.19
Rot. Bonds5

About [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate

[[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate (PubChem CID 72752614) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate.

Molecular Properties

Compound Name[[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
PubChem CID72752614
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
SMILESCN1CC(c2cncn2C)C(C(OC(=O)c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C23H23N3O3/c1-25-14-18(19-13-24-15-26(19)2)20(22(25)27)21(16-9-5-3-6-10-16)29-23(28)17-11-7-4-8-12-17/h3-13,15,18,20-21H,14H2,1-2H3
InChIKeyIBZKJMVCDSSXRB-UHFFFAOYSA-N
XLogP3.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one
CID 11266116
[(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
CID 53248090
2-(3-methylimidazol-4-yl)cyclopropane-1-carboxylic acid;hydrochloride
CID 122236347
[(1R,3R)-3-hydroxy-3-phenyl-1-trimethylsilylpropyl] benzoate
CID 102210503
4-(3-methylimidazol-4-yl)-5-phenylpyrrolidin-2-one
CID 66118016
(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124510743
1-phenylethyl benzoate
CID 174857426
[phenyl(pyrrolidin-1-yl)methyl] benzoate
CID 162398748
(3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 139680858
[(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride
CID 71516328
2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid
CID 79367840
(2R)-2-methoxy-N-[2-(3-methylimidazol-4-yl)oxan-4-yl]-2-phenylacetamide
CID 128994960

Frequently Asked Questions

What is the IUPAC name of [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate?
The IUPAC name of [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate (CID 72752614) is [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate.
What is the SMILES notation for [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate?
The canonical SMILES for [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate is CN1CC(c2cncn2C)C(C(OC(=O)c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate?
The InChIKey is IBZKJMVCDSSXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-25-14-18(19-13-24-15-26(19)2)20(22(25)27)21(16-9-5-3-6-10-16)29-23(28)17-11-7-4-8-12-17/h3-13,15,18,20-21H,14H2,1-2H3.
What are the key properties of [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate?
[[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate has a molecular weight of 389.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-methyl-4-(3-methylimidazol-4-yl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate is sourced from PubChem (CID 72752614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).