N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide

C₁₆H₂₁FN₄O₃ — CID 154737127

About N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 154737127) has the molecular formula C₁₆H₂₁FN₄O₃ and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
• PubChem CID: 154737127
• Molecular Formula: C₁₆H₂₁FN₄O₃
• Molecular Weight: 336.37 g/mol
• Exact Mass: 336.16
• IUPAC Name: N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
• SMILES: Cc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2c(C)noc2C)on1
• InChI: InChI=1S/C16H21FN4O3/c1-9-4-15(24-19-9)16(22)18-6-13-5-12(17)7-21(13)8-14-10(2)20-23-11(14)3/h4,12-13H,5-8H2,1-3H3,(H,18,22)/t12-,13-/m0/s1
• InChIKey: IVYMXHXHJZEOAF-STQMWFEESA-N
• XLogP: 1.93
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 154737127) is N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2c(C)noc2C)on1.

What is the InChIKey of N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?

The InChIKey is IVYMXHXHJZEOAF-STQMWFEESA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-9-4-15(24-19-9)16(22)18-6-13-5-12(17)7-21(13)8-14-10(2)20-23-11(14)3/h4,12-13H,5-8H2,1-3H3,(H,18,22)/t12-,13-/m0/s1.

What are the key properties of N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?

N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 336.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 154737127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154737127 — identifiers, structure, computed properties (public domain)

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