methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate

C23H29N2O5+ — CID 8854593

IUPACmethyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H]2c2ccc(OC)cc2OC)c1
InChIInChI=1S/C23H28N2O5/c1-15-7-8-16(23(27)30-4)12-19(15)24-22(26)14-25-11-5-6-20(25)18-10-9-17(28-2)13-21(18)29-3/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,24,26)/p+1/t20-/m1/s1
InChIKeyIBFSQHLWOLGXPZ-HXUWFJFHSA-O
MW413.49 g/mol
LogP2.16
Rot. Bonds7

About methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate (PubChem CID 8854593) has the molecular formula C23H29N2O5+ and a molecular weight of 413.49 g/mol. Its IUPAC name is methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
PubChem CID8854593
Molecular FormulaC23H29N2O5+
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Namemethyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H]2c2ccc(OC)cc2OC)c1
InChIInChI=1S/C23H28N2O5/c1-15-7-8-16(23(27)30-4)12-19(15)24-22(26)14-25-11-5-6-20(25)18-10-9-17(28-2)13-21(18)29-3/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,24,26)/p+1/t20-/m1/s1
InChIKeyIBFSQHLWOLGXPZ-HXUWFJFHSA-O
XLogP2.16
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265
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-(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-methylsulfanylphenyl)acetamide
CID 9267145
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-dimethylphenyl)carbamoyl]acetamide
CID 8856133
methyl 3-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-4-methylbenzoate
CID 46614985
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853813

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate (CID 8854593) is methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H]2c2ccc(OC)cc2OC)c1.
What is the InChIKey of methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate?
The InChIKey is IBFSQHLWOLGXPZ-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H28N2O5/c1-15-7-8-16(23(27)30-4)12-19(15)24-22(26)14-25-11-5-6-20(25)18-10-9-17(28-2)13-21(18)29-3/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,24,26)/p+1/t20-/m1/s1.
What are the key properties of methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate has a molecular weight of 413.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 8854593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).