(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid

C11H13NO3 — CID 11160066

IUPAC(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1
InChIInChI=1S/C11H13NO3/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m0/s1
InChIKeyRWSHAZYNUOFZMI-UWVGGRQHSA-N
MW207.23 g/mol
LogP0.88
Rot. Bonds3

About (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid

(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 11160066) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID11160066
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1
InChIInChI=1S/C11H13NO3/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m0/s1
InChIKeyRWSHAZYNUOFZMI-UWVGGRQHSA-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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Related Compounds

Pidobenzone
CID 3047843
(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic Acid
CID 10131006
(2S,4S)-4-(3-fluoro-phenoxymethyl)-pyrrolidine-2-carboxylic acid
CID 10376960
CID 54582774
CID 54582774
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
(2S,4S)-4-(3-hydroxyphenoxy)pyrrolidine-2-carboxylic acid
CID 54580819
(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 54581820
(2S,4S)-4-(2-chlorophenoxy)pyrrolidine-2-carboxylic acid
CID 54583760
(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54585716
tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 54587731
O-Phenylhomoserine
CID 191234
(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid
CID 54580821

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid (CID 11160066) is (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1.
What is the InChIKey of (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is RWSHAZYNUOFZMI-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H13NO3/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid?
(2S,4S)-4-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,4S)-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11160066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).