1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C13H15ClFN3O3 — CID 119258577

IUPAC1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCC(F)(C(=O)O)C2)n1
InChIInChI=1S/C13H15ClFN3O3/c1-7(2)10-16-5-8(14)9(17-10)11(19)18-4-3-13(15,6-18)12(20)21/h5,7H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyGQORBUZGLHIPCL-UHFFFAOYSA-N
MW315.73 g/mol
LogP1.89
Rot. Bonds3

About 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258577) has the molecular formula C13H15ClFN3O3 and a molecular weight of 315.73 g/mol. Its IUPAC name is 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258577
Molecular FormulaC13H15ClFN3O3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC Name1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCC(F)(C(=O)O)C2)n1
InChIInChI=1S/C13H15ClFN3O3/c1-7(2)10-16-5-8(14)9(17-10)11(19)18-4-3-13(15,6-18)12(20)21/h5,7H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyGQORBUZGLHIPCL-UHFFFAOYSA-N
XLogP1.89
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258577) is 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is CC(C)c1ncc(Cl)c(C(=O)N2CCC(F)(C(=O)O)C2)n1.
What is the InChIKey of 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is GQORBUZGLHIPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O3/c1-7(2)10-16-5-8(14)9(17-10)11(19)18-4-3-13(15,6-18)12(20)21/h5,7H,3-4,6H2,1-2H3,(H,20,21).
What are the key properties of 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 315.73 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).