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

C11H13NO3 — CID 54473999

IUPAC(2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCC[C@H]1Oc1ccccc1
InChIInChI=1S/C11H13NO3/c13-11(14)10-9(6-7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyXKGYWFOYCOHDHY-ZJUUUORDSA-N
MW207.23 g/mol
LogP0.88
Rot. Bonds3

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

(2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 54473999) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid
PubChem CID54473999
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCC[C@H]1Oc1ccccc1
InChIInChI=1S/C11H13NO3/c13-11(14)10-9(6-7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyXKGYWFOYCOHDHY-ZJUUUORDSA-N
XLogP0.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid (CID 54473999) is (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid is O=C(O)[C@H]1NCC[C@H]1Oc1ccccc1.
What is the InChIKey of (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is XKGYWFOYCOHDHY-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13NO3/c13-11(14)10-9(6-7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid?
(2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54473999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).