[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone

C16H20N4O3 — CID 128985237

IUPAC[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2coc(C)c2)C1
InChIInChI=1S/C16H20N4O3/c1-9-5-11(8-23-9)16(21)20-7-12(22-2)6-13(20)15-17-14(18-19-15)10-3-4-10/h5,8,10,12-13H,3-4,6-7H2,1-2H3,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyUBTIPGZZGFJZRC-OLZOCXBDSA-N
MW316.36 g/mol
LogP2.19
Rot. Bonds4

About [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone

[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone (PubChem CID 128985237) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
PubChem CID128985237
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2coc(C)c2)C1
InChIInChI=1S/C16H20N4O3/c1-9-5-11(8-23-9)16(21)20-7-12(22-2)6-13(20)15-17-14(18-19-15)10-3-4-10/h5,8,10,12-13H,3-4,6-7H2,1-2H3,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyUBTIPGZZGFJZRC-OLZOCXBDSA-N
XLogP2.19
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone?
The IUPAC name of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone (CID 128985237) is [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone.
What is the SMILES notation for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone?
The canonical SMILES for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2coc(C)c2)C1.
What is the InChIKey of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone?
The InChIKey is UBTIPGZZGFJZRC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9-5-11(8-23-9)16(21)20-7-12(22-2)6-13(20)15-17-14(18-19-15)10-3-4-10/h5,8,10,12-13H,3-4,6-7H2,1-2H3,(H,17,18,19)/t12-,13+/m1/s1.
What are the key properties of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone?
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone has a molecular weight of 316.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone is sourced from PubChem (CID 128985237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).