tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate

C14H19FN4O2 — CID 156705849

IUPACtert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCn1nc([C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-9(15)5-12(19)11-6-10(7-16)18(4)17-11/h6,9,12H,5,8H2,1-4H3/t9-,12+/m1/s1
InChIKeyZBCQOVBZYAJHCD-SKDRFNHKSA-N
MW294.33 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 156705849) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID156705849
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Nametert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCn1nc([C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-9(15)5-12(19)11-6-10(7-16)18(4)17-11/h6,9,12H,5,8H2,1-4H3/t9-,12+/m1/s1
InChIKeyZBCQOVBZYAJHCD-SKDRFNHKSA-N
XLogP2.31
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate (CID 156705849) is tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate is Cn1nc([C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1C#N.
What is the InChIKey of tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZBCQOVBZYAJHCD-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-9(15)5-12(19)11-6-10(7-16)18(4)17-11/h6,9,12H,5,8H2,1-4H3/t9-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 156705849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).