1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid

C20H21NO5 — CID 91836844

IUPAC1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2CCC(C(=O)O)(c3ccccc3)C2)cc1C(=O)O
InChIInChI=1S/C20H21NO5/c1-26-17-8-7-14(11-16(17)18(22)23)12-21-10-9-20(13-21,19(24)25)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyDMHYBKXKBCSCGF-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.62
Rot. Bonds6

About 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid

1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid (PubChem CID 91836844) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
PubChem CID91836844
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2CCC(C(=O)O)(c3ccccc3)C2)cc1C(=O)O
InChIInChI=1S/C20H21NO5/c1-26-17-8-7-14(11-16(17)18(22)23)12-21-10-9-20(13-21,19(24)25)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyDMHYBKXKBCSCGF-UHFFFAOYSA-N
XLogP2.62
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 97123499
5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 97123500
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 124751059
[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl]methanol
CID 136544779
(4S)-8-[(3-carboxy-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97190433
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
1-ethyl-4-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxylic acid
CID 95484471
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid
CID 155915234
5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid
CID 163305071

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid (CID 91836844) is 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid is COc1ccc(CN2CCC(C(=O)O)(c3ccccc3)C2)cc1C(=O)O.
What is the InChIKey of 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is DMHYBKXKBCSCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-26-17-8-7-14(11-16(17)18(22)23)12-21-10-9-20(13-21,19(24)25)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91836844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).