2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide

C17H23N2O3+ — CID 8856752

IUPAC2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCC[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C17H22N2O3/c1-4-9-18-17(20)12-19-10-5-6-15(19)14-8-7-13(21-2)11-16(14)22-3/h1,7-8,11,15H,5-6,9-10,12H2,2-3H3,(H,18,20)/p+1/t15-/m1/s1
InChIKeyVMGRVQJMMHMRES-OAHLLOKOSA-O
MW303.38 g/mol
LogP0.17
Rot. Bonds6

About 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide

2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide (PubChem CID 8856752) has the molecular formula C17H23N2O3+ and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
PubChem CID8856752
Molecular FormulaC17H23N2O3+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCC[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C17H22N2O3/c1-4-9-18-17(20)12-19-10-5-6-15(19)14-8-7-13(21-2)11-16(14)22-3/h1,7-8,11,15H,5-6,9-10,12H2,2-3H3,(H,18,20)/p+1/t15-/m1/s1
InChIKeyVMGRVQJMMHMRES-OAHLLOKOSA-O
XLogP0.17
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 8857291
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046
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-(3,4-dimethylphenyl)acetamide
CID 8835014
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11934341
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide (CID 8856752) is 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[NH+]1CCC[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is VMGRVQJMMHMRES-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H22N2O3/c1-4-9-18-17(20)12-19-10-5-6-15(19)14-8-7-13(21-2)11-16(14)22-3/h1,7-8,11,15H,5-6,9-10,12H2,2-3H3,(H,18,20)/p+1/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide?
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 303.38 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 8856752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).