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

C19H30N3O4+ — CID 8833397

IUPAC2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)NC(=O)NCC(C)C)c1
InChIInChI=1S/C19H29N3O4/c1-13(2)11-20-19(24)21-18(23)12-22-9-5-6-16(22)15-10-14(25-3)7-8-17(15)26-4/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3,(H2,20,21,23,24)/p+1/t16-/m0/s1
InChIKeyNKYBNKMYBYGSNF-INIZCTEOSA-O
MW364.47 g/mol
LogP0.91
Rot. Bonds7

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

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 8833397) has the molecular formula C19H30N3O4+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
PubChem CID8833397
Molecular FormulaC19H30N3O4+
Molecular Weight364.47 g/mol
Exact Mass364.22
IUPAC Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)NC(=O)NCC(C)C)c1
InChIInChI=1S/C19H29N3O4/c1-13(2)11-20-19(24)21-18(23)12-22-9-5-6-16(22)15-10-14(25-3)7-8-17(15)26-4/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3,(H2,20,21,23,24)/p+1/t16-/m0/s1
InChIKeyNKYBNKMYBYGSNF-INIZCTEOSA-O
XLogP0.91
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11933956
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
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-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11934341
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
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-methylsulfanylphenyl)acetamide
CID 8832379
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8833785

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide (CID 8833397) is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide is COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)NC(=O)NCC(C)C)c1.
What is the InChIKey of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The InChIKey is NKYBNKMYBYGSNF-INIZCTEOSA-O. The full InChI is InChI=1S/C19H29N3O4/c1-13(2)11-20-19(24)21-18(23)12-22-9-5-6-16(22)15-10-14(25-3)7-8-17(15)26-4/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3,(H2,20,21,23,24)/p+1/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide?
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 364.47 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 8833397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).