2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide

C20H24FN2O3+ — CID 8832470

IUPAC2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C20H23FN2O3/c1-25-14-9-10-19(26-2)15(12-14)18-8-5-11-23(18)13-20(24)22-17-7-4-3-6-16(17)21/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3,(H,22,24)/p+1/t18-/m0/s1
InChIKeyCMLFXQHHXZQZMD-SFHVURJKSA-O
MW359.42 g/mol
LogP2.20
Rot. Bonds6

About 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 8832470) has the molecular formula C20H24FN2O3+ and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
PubChem CID8832470
Molecular FormulaC20H24FN2O3+
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C20H23FN2O3/c1-25-14-9-10-19(26-2)15(12-14)18-8-5-11-23(18)13-20(24)22-17-7-4-3-6-16(17)21/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3,(H,22,24)/p+1/t18-/m0/s1
InChIKeyCMLFXQHHXZQZMD-SFHVURJKSA-O
XLogP2.20
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8856209
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8832655
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide (CID 8832470) is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide is COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2ccccc2F)c1.
What is the InChIKey of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is CMLFXQHHXZQZMD-SFHVURJKSA-O. The full InChI is InChI=1S/C20H23FN2O3/c1-25-14-9-10-19(26-2)15(12-14)18-8-5-11-23(18)13-20(24)22-17-7-4-3-6-16(17)21/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3,(H,22,24)/p+1/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide?
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 359.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 8832470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).