(2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid

C12H13NO5 — CID 78320621

IUPAC(2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)c1cc(O)cc([C@H]2CCN[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H13NO5/c14-8-4-6(3-7(5-8)11(15)16)9-1-2-13-10(9)12(17)18/h3-5,9-10,13-14H,1-2H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyRMJSXKKIOKMPOU-ZJUUUORDSA-N
MW251.24 g/mol
LogP0.62
Rot. Bonds3

About (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid

(2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 78320621) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID78320621
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)c1cc(O)cc([C@H]2CCN[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H13NO5/c14-8-4-6(3-7(5-8)11(15)16)9-1-2-13-10(9)12(17)18/h3-5,9-10,13-14H,1-2H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyRMJSXKKIOKMPOU-ZJUUUORDSA-N
XLogP0.62
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid (CID 78320621) is (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid is O=C(O)c1cc(O)cc([C@H]2CCN[C@@H]2C(=O)O)c1.
What is the InChIKey of (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RMJSXKKIOKMPOU-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13NO5/c14-8-4-6(3-7(5-8)11(15)16)9-1-2-13-10(9)12(17)18/h3-5,9-10,13-14H,1-2H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
(2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-carboxy-5-hydroxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78320621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).