(2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H13ClFNO4 — CID 64713503

IUPAC(2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFNO4/c14-9-2-1-3-10(15)8(9)5-12(18)16-6-7(17)4-11(16)13(19)20/h1-3,7,11,17H,4-6H2,(H,19,20)/t7-,11-/m0/s1
InChIKeyWMEKEUHJALTGCH-CPCISQLKSA-N
MW301.70 g/mol
LogP1.07
Rot. Bonds3

About (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64713503) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64713503
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name(2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFNO4/c14-9-2-1-3-10(15)8(9)5-12(18)16-6-7(17)4-11(16)13(19)20/h1-3,7,11,17H,4-6H2,(H,19,20)/t7-,11-/m0/s1
InChIKeyWMEKEUHJALTGCH-CPCISQLKSA-N
XLogP1.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64713503) is (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is WMEKEUHJALTGCH-CPCISQLKSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c14-9-2-1-3-10(15)8(9)5-12(18)16-6-7(17)4-11(16)13(19)20/h1-3,7,11,17H,4-6H2,(H,19,20)/t7-,11-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).