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

C13H17NO3 — CID 83841819

IUPAC2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)O)CCN2C)c1
InChIInChI=1S/C13H17NO3/c1-14-7-6-11(13(15)16)12(14)9-4-3-5-10(8-9)17-2/h3-5,8,11-12H,6-7H2,1-2H3,(H,15,16)
InChIKeyHRAULZHGCRQZFC-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.77
Rot. Bonds3

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

2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 83841819) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID83841819
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)O)CCN2C)c1
InChIInChI=1S/C13H17NO3/c1-14-7-6-11(13(15)16)12(14)9-4-3-5-10(8-9)17-2/h3-5,8,11-12H,6-7H2,1-2H3,(H,15,16)
InChIKeyHRAULZHGCRQZFC-UHFFFAOYSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 178194654
1-methyl-2-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122360453
(2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid
CID 67820250
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068
2-(3-methoxyphenyl)-1,3-dimethylimidazolidine
CID 14361742
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
4-(3-methoxyphenyl)oxane-3-carboxylic acid
CID 84798102
3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 83841819) is 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is COc1cccc(C2C(C(=O)O)CCN2C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HRAULZHGCRQZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14-7-6-11(13(15)16)12(14)9-4-3-5-10(8-9)17-2/h3-5,8,11-12H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83841819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).