methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate

C16H20N4O3 — CID 50978259

IUPACmethyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cn2ncc3ccccc32)CN1C
InChIInChI=1S/C16H20N4O3/c1-19-9-12(7-14(19)16(22)23-2)18-15(21)10-20-13-6-4-3-5-11(13)8-17-20/h3-6,8,12,14H,7,9-10H2,1-2H3,(H,18,21)/t12-,14+/m1/s1
InChIKeyGFPRFFJTUNGTNP-OCCSQVGLSA-N
MW316.36 g/mol
LogP0.40
Rot. Bonds4

About methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50978259) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50978259
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cn2ncc3ccccc32)CN1C
InChIInChI=1S/C16H20N4O3/c1-19-9-12(7-14(19)16(22)23-2)18-15(21)10-20-13-6-4-3-5-11(13)8-17-20/h3-6,8,12,14H,7,9-10H2,1-2H3,(H,18,21)/t12-,14+/m1/s1
InChIKeyGFPRFFJTUNGTNP-OCCSQVGLSA-N
XLogP0.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate (CID 50978259) is methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)Cn2ncc3ccccc32)CN1C.
What is the InChIKey of methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is GFPRFFJTUNGTNP-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-19-9-12(7-14(19)16(22)23-2)18-15(21)10-20-13-6-4-3-5-11(13)8-17-20/h3-6,8,12,14H,7,9-10H2,1-2H3,(H,18,21)/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2-indazol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50978259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).