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

C17H18FN3O4 — CID 126628857

IUPACmethyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2ccccc21
InChIInChI=1S/C17H18FN3O4/c1-10(22)16-12-5-3-4-6-13(12)21(19-16)9-15(23)20-8-11(18)7-14(20)17(24)25-2/h3-6,11,14H,7-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyOHIDVPJFIMIJQA-RISCZKNCSA-N
MW347.35 g/mol
LogP1.35
Rot. Bonds4

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

methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate (PubChem CID 126628857) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate
PubChem CID126628857
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Namemethyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2ccccc21
InChIInChI=1S/C17H18FN3O4/c1-10(22)16-12-5-3-4-6-13(12)21(19-16)9-15(23)20-8-11(18)7-14(20)17(24)25-2/h3-6,11,14H,7-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyOHIDVPJFIMIJQA-RISCZKNCSA-N
XLogP1.35
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate (CID 126628857) is methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2ccccc21.
What is the InChIKey of methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is OHIDVPJFIMIJQA-RISCZKNCSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-10(22)16-12-5-3-4-6-13(12)21(19-16)9-15(23)20-8-11(18)7-14(20)17(24)25-2/h3-6,11,14H,7-9H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 126628857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).