methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate

C17H22N4O3 — CID 50948490

IUPACmethyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)Cc1[nH]nc2ccccc12
InChIInChI=1S/C17H22N4O3/c1-20(2)11-8-15(17(23)24-3)21(10-11)16(22)9-14-12-6-4-5-7-13(12)18-19-14/h4-7,11,15H,8-10H2,1-3H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyFJEZPQZRUPKBGU-ABAIWWIYSA-N
MW330.39 g/mol
LogP0.81
Rot. Bonds4

About methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 50948490) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID50948490
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namemethyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)Cc1[nH]nc2ccccc12
InChIInChI=1S/C17H22N4O3/c1-20(2)11-8-15(17(23)24-3)21(10-11)16(22)9-14-12-6-4-5-7-13(12)18-19-14/h4-7,11,15H,8-10H2,1-3H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyFJEZPQZRUPKBGU-ABAIWWIYSA-N
XLogP0.81
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-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 methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate (CID 50948490) is methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)Cc1[nH]nc2ccccc12.
What is the InChIKey of methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is FJEZPQZRUPKBGU-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-20(2)11-8-15(17(23)24-3)21(10-11)16(22)9-14-12-6-4-5-7-13(12)18-19-14/h4-7,11,15H,8-10H2,1-3H3,(H,18,19)/t11-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50948490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).