1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid

C14H17NO4 — CID 117013235

IUPAC1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H17NO4/c1-14(13(17)18)7-8-15(9-14)11-6-4-3-5-10(11)12(16)19-2/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyAKOMMAOPAIZYHK-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.77
Rot. Bonds3

About 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 117013235) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID117013235
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H17NO4/c1-14(13(17)18)7-8-15(9-14)11-6-4-3-5-10(11)12(16)19-2/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyAKOMMAOPAIZYHK-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid 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

1-(2-carbamoylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147406
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate
CID 117024402
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
3-methyl-1-(2-sulfamoylphenyl)pyrrolidine-3-carboxylic acid
CID 55166923
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-3-carboxylic acid
CID 63135852
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
1-(2-carbamoyl-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79512519
1-(2-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147397
methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376
1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79512608

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid (CID 117013235) is 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid is COC(=O)c1ccccc1N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AKOMMAOPAIZYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(13(17)18)7-8-15(9-14)11-6-4-3-5-10(11)12(16)19-2/h3-6H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117013235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).