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

C14H17NO4 — CID 70714398

IUPAC(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(C)=O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-9(16)15-7-12(13(8-15)14(17)18)10-4-3-5-11(6-10)19-2/h3-6,12-13H,7-8H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyJETSLRAWEYZOMY-QWHCGFSZSA-N
MW263.29 g/mol
LogP1.34
Rot. Bonds3

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

(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70714398) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70714398
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(C)=O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-9(16)15-7-12(13(8-15)14(17)18)10-4-3-5-11(6-10)19-2/h3-6,12-13H,7-8H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyJETSLRAWEYZOMY-QWHCGFSZSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687
(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-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3S,4R)-1-[(2R)-2-acetamidopropanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 166323984
(3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
CID 72920244
(3S,4R)-4-(3-methoxyphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70788176
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427
(3R,4S)-1-[2-(dimethylcarbamoylamino)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133127070
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78084998
(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70768590
(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)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70714398) is (3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(C(C)=O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JETSLRAWEYZOMY-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(16)15-7-12(13(8-15)14(17)18)10-4-3-5-11(6-10)19-2/h3-6,12-13H,7-8H2,1-2H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70714398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).