(2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid

C13H15NO5 — CID 3035614

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccccc1O
InChIInChI=1S/C13H15NO5/c15-10-4-2-1-3-7(10)9-6-14-12(13(18)19)8(9)5-11(16)17/h1-4,8-9,12,14-15H,5-6H2,(H,16,17)(H,18,19)/t8-,9+,12-/m0/s1
InChIKeyJSMYHXFFKXKZRN-SBMIAAHKSA-N
MW265.26 g/mol
LogP0.62
Rot. Bonds4

About (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 3035614) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID3035614
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccccc1O
InChIInChI=1S/C13H15NO5/c15-10-4-2-1-3-7(10)9-6-14-12(13(18)19)8(9)5-11(16)17/h1-4,8-9,12,14-15H,5-6H2,(H,16,17)(H,18,19)/t8-,9+,12-/m0/s1
InChIKeyJSMYHXFFKXKZRN-SBMIAAHKSA-N
XLogP0.62
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
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,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid (CID 3035614) is (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid is O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccccc1O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JSMYHXFFKXKZRN-SBMIAAHKSA-N. The full InChI is InChI=1S/C13H15NO5/c15-10-4-2-1-3-7(10)9-6-14-12(13(18)19)8(9)5-11(16)17/h1-4,8-9,12,14-15H,5-6H2,(H,16,17)(H,18,19)/t8-,9+,12-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3035614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).