1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride

C19H22ClNO3 — CID 53422379

IUPAC1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccccc1C1CN(Cc2ccccc2)CC1C(=O)O.Cl
InChIInChI=1S/C19H21NO3.ClH/c1-23-18-10-6-5-9-15(18)16-12-20(13-17(16)19(21)22)11-14-7-3-2-4-8-14;/h2-10,16-17H,11-13H2,1H3,(H,21,22);1H
InChIKeyPJERMKYBPWTQLS-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.42
Rot. Bonds5

About 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride

1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 53422379) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID53422379
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccccc1C1CN(Cc2ccccc2)CC1C(=O)O.Cl
InChIInChI=1S/C19H21NO3.ClH/c1-23-18-10-6-5-9-15(18)16-12-20(13-17(16)19(21)22)11-14-7-3-2-4-8-14;/h2-10,16-17H,11-13H2,1H3,(H,21,22);1H
InChIKeyPJERMKYBPWTQLS-UHFFFAOYSA-N
XLogP3.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3S,4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70716953
(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133134373
(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70756417
(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736731
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 67782895
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 53422379) is 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride is COc1ccccc1C1CN(Cc2ccccc2)CC1C(=O)O.Cl.
What is the InChIKey of 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is PJERMKYBPWTQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.ClH/c1-23-18-10-6-5-9-15(18)16-12-20(13-17(16)19(21)22)11-14-7-3-2-4-8-14;/h2-10,16-17H,11-13H2,1H3,(H,21,22);1H.
What are the key properties of 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 347.84 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 53422379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).