4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid

C13H17NO3 — CID 63939230

IUPAC4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C2(C)CNCC2C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-13(8-14-7-11(13)12(15)16)9-4-3-5-10(6-9)17-2/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyJYMHLFMEWRAVRM-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.26
Rot. Bonds3

About 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid

4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63939230) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63939230
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C2(C)CNCC2C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-13(8-14-7-11(13)12(15)16)9-4-3-5-10(6-9)17-2/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyJYMHLFMEWRAVRM-UHFFFAOYSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid (CID 63939230) is 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid is COc1cccc(C2(C)CNCC2C(=O)O)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JYMHLFMEWRAVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(8-14-7-11(13)12(15)16)9-4-3-5-10(6-9)17-2/h3-6,11,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid?
4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63939230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).