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

C15H21N5O2 — CID 128982813

IUPAC2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ncc(C)o2)C1
InChIInChI=1S/C15H21N5O2/c1-9-6-16-13(22-9)8-20-7-11(21-2)5-12(20)15-17-14(18-19-15)10-3-4-10/h6,10-12H,3-5,7-8H2,1-2H3,(H,17,18,19)/t11-,12+/m1/s1
InChIKeyAEXIWTCFWZMLMU-NEPJUHHUSA-N
MW303.37 g/mol
LogP1.94
Rot. Bonds5

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

2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 128982813) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID128982813
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ncc(C)o2)C1
InChIInChI=1S/C15H21N5O2/c1-9-6-16-13(22-9)8-20-7-11(21-2)5-12(20)15-17-14(18-19-15)10-3-4-10/h6,10-12H,3-5,7-8H2,1-2H3,(H,17,18,19)/t11-,12+/m1/s1
InChIKeyAEXIWTCFWZMLMU-NEPJUHHUSA-N
XLogP1.94
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole (CID 128982813) is 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ncc(C)o2)C1.
What is the InChIKey of 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is AEXIWTCFWZMLMU-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-9-6-16-13(22-9)8-20-7-11(21-2)5-12(20)15-17-14(18-19-15)10-3-4-10/h6,10-12H,3-5,7-8H2,1-2H3,(H,17,18,19)/t11-,12+/m1/s1.
What are the key properties of 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 303.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 128982813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).