(2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid

C12H17FN4O3 — CID 155390208

IUPAC(2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)n1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cn1
InChIInChI=1S/C12H17FN4O3/c1-7(2)17-6-9(4-14-17)15-11(18)10-3-8(13)5-16(10)12(19)20/h4,6-8,10H,3,5H2,1-2H3,(H,15,18)(H,19,20)/t8-,10+/m1/s1
InChIKeyKNCDWSDEDJSZCB-SCZZXKLOSA-N
MW284.29 g/mol
LogP1.49
Rot. Bonds3

About (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 155390208) has the molecular formula C12H17FN4O3 and a molecular weight of 284.29 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID155390208
Molecular FormulaC12H17FN4O3
Molecular Weight284.29 g/mol
Exact Mass284.13
IUPAC Name(2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)n1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cn1
InChIInChI=1S/C12H17FN4O3/c1-7(2)17-6-9(4-14-17)15-11(18)10-3-8(13)5-16(10)12(19)20/h4,6-8,10H,3,5H2,1-2H3,(H,15,18)(H,19,20)/t8-,10+/m1/s1
InChIKeyKNCDWSDEDJSZCB-SCZZXKLOSA-N
XLogP1.49
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 155390208) is (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid is CC(C)n1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cn1.
What is the InChIKey of (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KNCDWSDEDJSZCB-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H17FN4O3/c1-7(2)17-6-9(4-14-17)15-11(18)10-3-8(13)5-16(10)12(19)20/h4,6-8,10H,3,5H2,1-2H3,(H,15,18)(H,19,20)/t8-,10+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155390208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).