(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid

C11H11ClFNO3 — CID 54585716

IUPAC(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc(Cl)c(F)c2)CN1
InChIInChI=1S/C11H11ClFNO3/c12-8-2-1-6(3-9(8)13)17-7-4-10(11(15)16)14-5-7/h1-3,7,10,14H,4-5H2,(H,15,16)/t7-,10-/m0/s1
InChIKeyWGXWYIRDNFXECH-XVKPBYJWSA-N
MW259.66 g/mol
LogP1.67
Rot. Bonds3

About (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 54585716) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid
PubChem CID54585716
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc(Cl)c(F)c2)CN1
InChIInChI=1S/C11H11ClFNO3/c12-8-2-1-6(3-9(8)13)17-7-4-10(11(15)16)14-5-7/h1-3,7,10,14H,4-5H2,(H,15,16)/t7-,10-/m0/s1
InChIKeyWGXWYIRDNFXECH-XVKPBYJWSA-N
XLogP1.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid (CID 54585716) is (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccc(Cl)c(F)c2)CN1.
What is the InChIKey of (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is WGXWYIRDNFXECH-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c12-8-2-1-6(3-9(8)13)17-7-4-10(11(15)16)14-5-7/h1-3,7,10,14H,4-5H2,(H,15,16)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 259.66 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54585716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).