(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid

C16H16FN3O4 — CID 90020463

IUPAC(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccccc12
InChIInChI=1S/C16H16FN3O4/c1-9(21)15-11-4-2-3-5-12(11)20(18-15)8-14(22)19-7-10(17)6-13(19)16(23)24/h2-5,10,13H,6-8H2,1H3,(H,23,24)/t10-,13+/m1/s1
InChIKeyZWNVSWLEBLOUOO-MFKMUULPSA-N
MW333.32 g/mol
LogP1.26
Rot. Bonds4

About (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 90020463) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID90020463
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccccc12
InChIInChI=1S/C16H16FN3O4/c1-9(21)15-11-4-2-3-5-12(11)20(18-15)8-14(22)19-7-10(17)6-13(19)16(23)24/h2-5,10,13H,6-8H2,1H3,(H,23,24)/t10-,13+/m1/s1
InChIKeyZWNVSWLEBLOUOO-MFKMUULPSA-N
XLogP1.26
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 90020463) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is ZWNVSWLEBLOUOO-MFKMUULPSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-9(21)15-11-4-2-3-5-12(11)20(18-15)8-14(22)19-7-10(17)6-13(19)16(23)24/h2-5,10,13H,6-8H2,1H3,(H,23,24)/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 333.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90020463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).