(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid

C21H25NO4 — CID 133122949

IUPAC(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOCc1cc(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)ccc1OC
InChIInChI=1S/C21H25NO4/c1-25-14-17-10-15(8-9-20(17)26-2)11-22-12-18(19(13-22)21(23)24)16-6-4-3-5-7-16/h3-10,18-19H,11-14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyPVDAMNGKNNMKHI-MOPGFXCFSA-N
MW355.43 g/mol
LogP3.14
Rot. Bonds7

About (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 133122949) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID133122949
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOCc1cc(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)ccc1OC
InChIInChI=1S/C21H25NO4/c1-25-14-17-10-15(8-9-20(17)26-2)11-22-12-18(19(13-22)21(23)24)16-6-4-3-5-7-16/h3-10,18-19H,11-14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyPVDAMNGKNNMKHI-MOPGFXCFSA-N
XLogP3.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70731942
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691677
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97200432
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384668
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167885486

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 133122949) is (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid is COCc1cc(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)ccc1OC.
What is the InChIKey of (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is PVDAMNGKNNMKHI-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-14-17-10-15(8-9-20(17)26-2)11-22-12-18(19(13-22)21(23)24)16-6-4-3-5-7-16/h3-10,18-19H,11-14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133122949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).