2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C22H25BrN2O3 — CID 46902961

IUPAC2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCC[C@H]1CN(c2ccc(Br)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H25BrN2O3/c1-3-4-15-14-25(18-9-5-16(23)6-10-18)22(27)20(15)13-21(26)24-17-7-11-19(28-2)12-8-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,26)/t15-,20+/m0/s1
InChIKeyJZIPSMDGCLFCIG-MGPUTAFESA-N
MW445.36 g/mol
LogP4.87
Rot. Bonds7

About 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 46902961) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID46902961
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCC[C@H]1CN(c2ccc(Br)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H25BrN2O3/c1-3-4-15-14-25(18-9-5-16(23)6-10-18)22(27)20(15)13-21(26)24-17-7-11-19(28-2)12-8-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,26)/t15-,20+/m0/s1
InChIKeyJZIPSMDGCLFCIG-MGPUTAFESA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 46902961) is 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide is CCC[C@H]1CN(c2ccc(Br)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is JZIPSMDGCLFCIG-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-3-4-15-14-25(18-9-5-16(23)6-10-18)22(27)20(15)13-21(26)24-17-7-11-19(28-2)12-8-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,26)/t15-,20+/m0/s1.
What are the key properties of 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 445.36 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46902961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).