2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide

C21H25FN3O4+ — CID 8856209

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)NC(=O)Nc2ccccc2F)c(OC)c1
InChIInChI=1S/C21H24FN3O4/c1-28-14-9-10-15(19(12-14)29-2)18-8-5-11-25(18)13-20(26)24-21(27)23-17-7-4-3-6-16(17)22/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3,(H2,23,24,26,27)/p+1/t18-/m0/s1
InChIKeyZXHMCJZLYOPUSG-SFHVURJKSA-O
MW402.45 g/mol
LogP1.91
Rot. Bonds6

About 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide (PubChem CID 8856209) has the molecular formula C21H25FN3O4+ and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
PubChem CID8856209
Molecular FormulaC21H25FN3O4+
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)NC(=O)Nc2ccccc2F)c(OC)c1
InChIInChI=1S/C21H24FN3O4/c1-28-14-9-10-15(19(12-14)29-2)18-8-5-11-25(18)13-20(26)24-21(27)23-17-7-4-3-6-16(17)22/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3,(H2,23,24,26,27)/p+1/t18-/m0/s1
InChIKeyZXHMCJZLYOPUSG-SFHVURJKSA-O
XLogP1.91
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8857198
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8856133
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11934341
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide (CID 8856209) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide is COc1ccc([C@@H]2CCC[NH+]2CC(=O)NC(=O)Nc2ccccc2F)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The InChIKey is ZXHMCJZLYOPUSG-SFHVURJKSA-O. The full InChI is InChI=1S/C21H24FN3O4/c1-28-14-9-10-15(19(12-14)29-2)18-8-5-11-25(18)13-20(26)24-21(27)23-17-7-4-3-6-16(17)22/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3,(H2,23,24,26,27)/p+1/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide has a molecular weight of 402.45 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide is sourced from PubChem (CID 8856209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).