(2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid

C13H15NO5 — CID 91417465

IUPAC(2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C[C@H]1[C@@H](Oc2ccccc2)CN[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO5/c15-11(16)6-9-10(7-14-12(9)13(17)18)19-8-4-2-1-3-5-8/h1-5,9-10,12,14H,6-7H2,(H,15,16)(H,17,18)/t9-,10-,12-/m0/s1
InChIKeyHIRRYWSGUHNSDF-NHCYSSNCSA-N
MW265.26 g/mol
LogP0.58
Rot. Bonds5

About (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid

(2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 91417465) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID91417465
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C[C@H]1[C@@H](Oc2ccccc2)CN[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO5/c15-11(16)6-9-10(7-14-12(9)13(17)18)19-8-4-2-1-3-5-8/h1-5,9-10,12,14H,6-7H2,(H,15,16)(H,17,18)/t9-,10-,12-/m0/s1
InChIKeyHIRRYWSGUHNSDF-NHCYSSNCSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Pidobenzone
CID 3047843
(2S,4S)-4-(3-fluoro-phenoxymethyl)-pyrrolidine-2-carboxylic acid
CID 10376960
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
(2S,3S,4S)-4-[1-(3-Butoxy-phenyl)-vinyl]-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10497847
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-phenethyloxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10524733
(2S,3S,4S)-4-[1-(4-Butoxy-phenyl)-vinyl]-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10545609
(2S,3S,4S)-3-Carboxymethyl-4-{1-[4-(5-phenyl-pentyloxy)-phenyl]-vinyl}-pyrrolidine-2-carboxylic acid
CID 10694271
(2S,4S)-4-(3-hydroxyphenoxy)pyrrolidine-2-carboxylic acid
CID 54580819
(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid
CID 54584746
(2S,4R)-4-[3-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 90480166
(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 90480168

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid (CID 91417465) is (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid is O=C(O)C[C@H]1[C@@H](Oc2ccccc2)CN[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is HIRRYWSGUHNSDF-NHCYSSNCSA-N. The full InChI is InChI=1S/C13H15NO5/c15-11(16)6-9-10(7-14-12(9)13(17)18)19-8-4-2-1-3-5-8/h1-5,9-10,12,14H,6-7H2,(H,15,16)(H,17,18)/t9-,10-,12-/m0/s1.
What are the key properties of (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid?
(2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-(carboxymethyl)-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91417465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).