2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid

C13H13ClFNO3 — CID 99784109

IUPAC2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCC[C@@H]1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFNO3/c14-10-4-1-5-11(15)9(10)7-8-3-2-6-16(8)12(17)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m1/s1
InChIKeyXXDYLLIGDKGPOO-MRVPVSSYSA-N
MW285.70 g/mol
LogP2.10
Rot. Bonds2

About 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid

2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid (PubChem CID 99784109) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
PubChem CID99784109
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCC[C@@H]1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFNO3/c14-10-4-1-5-11(15)9(10)7-8-3-2-6-16(8)12(17)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m1/s1
InChIKeyXXDYLLIGDKGPOO-MRVPVSSYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid (CID 99784109) is 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid is O=C(O)C(=O)N1CCC[C@@H]1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid?
The InChIKey is XXDYLLIGDKGPOO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-10-4-1-5-11(15)9(10)7-8-3-2-6-16(8)12(17)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid?
2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid has a molecular weight of 285.70 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 99784109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).