2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide

C27H28N2O3 — CID 46902741

IUPAC2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide
SMILESCOc1ccc([C@H]2CN(CCc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H28N2O3/c1-32-23-14-12-21(13-15-23)25-19-29(17-16-20-8-4-2-5-9-20)27(31)24(25)18-26(30)28-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3,(H,28,30)/t24-,25-/m1/s1
InChIKeyHYGHGCMWEIJSQC-JWQCQUIFSA-N
MW428.53 g/mol
LogP4.51
Rot. Bonds8

About 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide

2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide (PubChem CID 46902741) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide
PubChem CID46902741
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide
SMILESCOc1ccc([C@H]2CN(CCc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H28N2O3/c1-32-23-14-12-21(13-15-23)25-19-29(17-16-20-8-4-2-5-9-20)27(31)24(25)18-26(30)28-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3,(H,28,30)/t24-,25-/m1/s1
InChIKeyHYGHGCMWEIJSQC-JWQCQUIFSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide (CID 46902741) is 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide is COc1ccc([C@H]2CN(CCc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide?
The InChIKey is HYGHGCMWEIJSQC-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-32-23-14-12-21(13-15-23)25-19-29(17-16-20-8-4-2-5-9-20)27(31)24(25)18-26(30)28-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3,(H,28,30)/t24-,25-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide?
2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide has a molecular weight of 428.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 46902741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).