4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid

C13H15NO5 — CID 135307106

IUPAC4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESCOc1ccc(C2CN(C(=O)O)CC2C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-19-9-4-2-8(3-5-9)10-6-14(13(17)18)7-11(10)12(15)16/h2-5,10-11H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyGTGHPWAUVNIFKT-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.47
Rot. Bonds3

About 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid

4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 135307106) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID135307106
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESCOc1ccc(C2CN(C(=O)O)CC2C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-19-9-4-2-8(3-5-9)10-6-14(13(17)18)7-11(10)12(15)16/h2-5,10-11H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyGTGHPWAUVNIFKT-UHFFFAOYSA-N
XLogP1.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668567
(3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 167958497
(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84809134
1-benzoyl-N,N-diethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680303

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid (CID 135307106) is 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid is COc1ccc(C2CN(C(=O)O)CC2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is GTGHPWAUVNIFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-19-9-4-2-8(3-5-9)10-6-14(13(17)18)7-11(10)12(15)16/h2-5,10-11H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid?
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 135307106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).