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

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Related Compounds

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methyl 7-(1H-indazole-3-carbonylamino)heptanoate
CID 45866324
[3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholin-4-yl]-(1H-indazol-3-yl)methanone
CID 75470392
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide
CID 91923009
N-(2H-indazol-3-ylcarbonyl)-L-valine, methyl ester
CID 64982654
3-[4-(2-Methoxyethyl)piperidine-1-carbonyl]-1H-indazole
CID 53150859
N-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-N-methyl-1H-indazole-3-carboxamide
CID 53151088
[4-[(dimethylamino)methyl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1H-indazol-3-yl)methanone
CID 87053389
8-(1H-Indazole-3-carbonyl)-2-methyl-3-(morpholine-4-carbonyl)-2,8-diazaspiro[4.5]decane
CID 91911299
1-(1H-Indazole-3-carbonyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 124052207

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).