(2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid

C13H13ClFNO3 — CID 119365763

IUPAC(2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO3/c14-10-7-9(15)4-3-8(10)6-12(17)16-5-1-2-11(16)13(18)19/h3-4,7,11H,1-2,5-6H2,(H,18,19)/t11-/m0/s1
InChIKeyQLKGQGAHFGSNNJ-NSHDSACASA-N
MW285.70 g/mol
LogP2.10
Rot. Bonds3

About (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365763) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119365763
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name(2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO3/c14-10-7-9(15)4-3-8(10)6-12(17)16-5-1-2-11(16)13(18)19/h3-4,7,11H,1-2,5-6H2,(H,18,19)/t11-/m0/s1
InChIKeyQLKGQGAHFGSNNJ-NSHDSACASA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid (CID 119365763) is (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QLKGQGAHFGSNNJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-10-7-9(15)4-3-8(10)6-12(17)16-5-1-2-11(16)13(18)19/h3-4,7,11H,1-2,5-6H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 285.70 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-chloro-4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).