1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C29H32FN3O4 — CID 162131646

About 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 162131646) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• PubChem CID: 162131646
• Molecular Formula: C29H32FN3O4
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.24
• IUPAC Name: 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• SMILES: Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@](C)(c3ccc(-c4ccccc4F)cc3)C2)C(C)C)on1
• InChI: InChI=1S/C29H32FN3O4/c1-17(2)27(26-13-18(3)31-36-26)28(35)33-16-21(34)14-25(33)24-15-29(4,37-32-24)20-11-9-19(10-12-20)22-7-5-6-8-23(22)30/h5-13,17,21,25,27,34H,14-16H2,1-4H3/t21-,25+,27?,29+/m1/s1
• InChIKey: SAJMWLDVIXVZCI-SIVJSMKVSA-N
• XLogP: 5.18
• TPSA: 88.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The IUPAC name of 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 162131646) is 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

What is the SMILES notation for 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The canonical SMILES for 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@](C)(c3ccc(-c4ccccc4F)cc3)C2)C(C)C)on1.

What is the InChIKey of 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The InChIKey is SAJMWLDVIXVZCI-SIVJSMKVSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-17(2)27(26-13-18(3)31-36-26)28(35)33-16-21(34)14-25(33)24-15-29(4,37-32-24)20-11-9-19(10-12-20)22-7-5-6-8-23(22)30/h5-13,17,21,25,27,34H,14-16H2,1-4H3/t21-,25+,27?,29+/m1/s1.

What are the key properties of 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 505.59 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 162131646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).