(2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid

C13H13ClFNO3 — CID 67915498

IUPAC(2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C(F)c1ccccc1Cl
InChIInChI=1S/C13H13ClFNO3/c14-9-5-2-1-4-8(9)11(15)12(17)16-7-3-6-10(16)13(18)19/h1-2,4-5,10-11H,3,6-7H2,(H,18,19)/t10-,11?/m0/s1
InChIKeyTYSSPYAFSRMPDN-VUWPPUDQSA-N
MW285.70 g/mol
LogP2.43
Rot. Bonds3

About (2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 67915498) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is (2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid
PubChem CID67915498
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name(2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C(F)c1ccccc1Cl
InChIInChI=1S/C13H13ClFNO3/c14-9-5-2-1-4-8(9)11(15)12(17)16-7-3-6-10(16)13(18)19/h1-2,4-5,10-11H,3,6-7H2,(H,18,19)/t10-,11?/m0/s1
InChIKeyTYSSPYAFSRMPDN-VUWPPUDQSA-N
XLogP2.43
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 ≤ 52.43
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-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid (CID 67915498) is (2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C(F)c1ccccc1Cl.
What is the InChIKey of (2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TYSSPYAFSRMPDN-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-9-5-2-1-4-8(9)11(15)12(17)16-7-3-6-10(16)13(18)19/h1-2,4-5,10-11H,3,6-7H2,(H,18,19)/t10-,11?/m0/s1.
What are the key properties of (2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 285.70 g/mol, XLogP of 2.43, 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-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67915498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).