(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid

C13H15NO5 — CID 90480168

IUPAC(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)Cc1ccccc1O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H15NO5/c15-12(16)5-8-3-1-2-4-11(8)19-9-6-10(13(17)18)14-7-9/h1-4,9-10,14H,5-7H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyLPGJYTIZCNSNPB-ZJUUUORDSA-N
MW265.26 g/mol
LogP0.51
Rot. Bonds5

About (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 90480168) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID90480168
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)Cc1ccccc1O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H15NO5/c15-12(16)5-8-3-1-2-4-11(8)19-9-6-10(13(17)18)14-7-9/h1-4,9-10,14H,5-7H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyLPGJYTIZCNSNPB-ZJUUUORDSA-N
XLogP0.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 10466593
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
(4S)-4-[(Naphthalen-2-yl)oxy]-L-proline
CID 12849531
(2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid
CID 54581822
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
(2S,3S,4S)-4-[1-(4-Butoxy-phenyl)-vinyl]-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10545609
(2S,3S,4S)-3-Carboxymethyl-4-[1-(3-methyl-4-pentyloxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10809478
2-(4-ethoxyphenyl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 44449543
(2S,4R)-4-(4-acetyl-2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 90480171
(2S,4R)-4-(2-carboxy-6-methylphenoxy)pyrrolidine-2-carboxylic acid
CID 90480200
Brl 36378
CID 134835
3-(4-methoxyphenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide
CID 44581745

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid (CID 90480168) is (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid is O=C(O)Cc1ccccc1O[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is LPGJYTIZCNSNPB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15NO5/c15-12(16)5-8-3-1-2-4-11(8)19-9-6-10(13(17)18)14-7-9/h1-4,9-10,14H,5-7H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90480168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).