(2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid

C13H15NO5 — CID 90480200

IUPAC(2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)O)c1O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H15NO5/c1-7-3-2-4-9(12(15)16)11(7)19-8-5-10(13(17)18)14-6-8/h2-4,8,10,14H,5-6H2,1H3,(H,15,16)(H,17,18)/t8-,10+/m1/s1
InChIKeyJNIFKVSMKCUSLI-SCZZXKLOSA-N
MW265.26 g/mol
LogP0.89
Rot. Bonds4

About (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 90480200) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID90480200
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)O)c1O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H15NO5/c1-7-3-2-4-9(12(15)16)11(7)19-8-5-10(13(17)18)14-6-8/h2-4,8,10,14H,5-6H2,1H3,(H,15,16)(H,17,18)/t8-,10+/m1/s1
InChIKeyJNIFKVSMKCUSLI-SCZZXKLOSA-N
XLogP0.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid (CID 90480200) is (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)O)c1O[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is JNIFKVSMKCUSLI-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H15NO5/c1-7-3-2-4-9(12(15)16)11(7)19-8-5-10(13(17)18)14-6-8/h2-4,8,10,14H,5-6H2,1H3,(H,15,16)(H,17,18)/t8-,10+/m1/s1.
What are the key properties of (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90480200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).