methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate

C16H23N2O5+ — CID 8856175

IUPACmethyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)C[NH+]1CCC[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C16H22N2O5/c1-21-11-6-7-12(14(9-11)22-2)13-5-4-8-18(13)10-15(19)17-16(20)23-3/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,17,19,20)/p+1/t13-/m1/s1
InChIKeyKEFCFUPYCXPZPY-CYBMUJFWSA-O
MW323.37 g/mol
LogP0.31
Rot. Bonds5

About methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate

methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate (PubChem CID 8856175) has the molecular formula C16H23N2O5+ and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
PubChem CID8856175
Molecular FormulaC16H23N2O5+
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Namemethyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)C[NH+]1CCC[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C16H22N2O5/c1-21-11-6-7-12(14(9-11)22-2)13-5-4-8-18(13)10-15(19)17-16(20)23-3/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,17,19,20)/p+1/t13-/m1/s1
InChIKeyKEFCFUPYCXPZPY-CYBMUJFWSA-O
XLogP0.31
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate 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

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-prop-2-ynylacetamide
CID 8856752
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8856133
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8856209
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-(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
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 8857291
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8855987

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate?
The IUPAC name of methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate (CID 8856175) is methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate?
The canonical SMILES for methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate is COC(=O)NC(=O)C[NH+]1CCC[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate?
The InChIKey is KEFCFUPYCXPZPY-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H22N2O5/c1-21-11-6-7-12(14(9-11)22-2)13-5-4-8-18(13)10-15(19)17-16(20)23-3/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,17,19,20)/p+1/t13-/m1/s1.
What are the key properties of methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate?
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate has a molecular weight of 323.37 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate is sourced from PubChem (CID 8856175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).