(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid

C16H21NO5 — CID 72870647

IUPAC(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
SMILESCOCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(OC)c2)C1
InChIInChI=1S/C16H21NO5/c1-21-7-6-15(18)17-9-13(14(10-17)16(19)20)11-4-3-5-12(8-11)22-2/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyUZQIWFSTFYVIDX-UONOGXRCSA-N
MW307.35 g/mol
LogP1.36
Rot. Bonds6

About (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 72870647) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID72870647
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
SMILESCOCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(OC)c2)C1
InChIInChI=1S/C16H21NO5/c1-21-7-6-15(18)17-9-13(14(10-17)16(19)20)11-4-3-5-12(8-11)22-2/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyUZQIWFSTFYVIDX-UONOGXRCSA-N
XLogP1.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(3-methoxyphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70788176
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70768460
(3R,4S)-1-[2-(dimethylcarbamoylamino)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133127070
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70777673
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687
(3S,4R)-1-[(2R)-2-acetamidopropanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 166323984
(3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133124749
(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 70757081

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid (CID 72870647) is (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid is COCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(OC)c2)C1.
What is the InChIKey of (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UZQIWFSTFYVIDX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO5/c1-21-7-6-15(18)17-9-13(14(10-17)16(19)20)11-4-3-5-12(8-11)22-2/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72870647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).