(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C20H22FNO4 — CID 133115029

IUPAC(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3OC)C2)cc1F
InChIInChI=1S/C20H22FNO4/c1-25-18-6-4-3-5-14(18)15-11-22(12-16(15)20(23)24)10-13-7-8-19(26-2)17(21)9-13/h3-9,15-16H,10-12H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyHCIZIYOEJPPPOM-CVEARBPZSA-N
MW359.40 g/mol
LogP3.14
Rot. Bonds6

About (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133115029) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID133115029
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3OC)C2)cc1F
InChIInChI=1S/C20H22FNO4/c1-25-18-6-4-3-5-14(18)15-11-22(12-16(15)20(23)24)10-13-7-8-19(26-2)17(21)9-13/h3-9,15-16H,10-12H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyHCIZIYOEJPPPOM-CVEARBPZSA-N
XLogP3.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(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-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133134373
(3S,4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70716953
(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70756417
(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70731942
(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736731
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166267704
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 133115029) is (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3OC)C2)cc1F.
What is the InChIKey of (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HCIZIYOEJPPPOM-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-25-18-6-4-3-5-14(18)15-11-22(12-16(15)20(23)24)10-13-7-8-19(26-2)17(21)9-13/h3-9,15-16H,10-12H2,1-2H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133115029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).