3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

C32H48FN3O3 — CID 21018636

About 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 21018636) has the molecular formula C32H48FN3O3 and a molecular weight of 541.75 g/mol. Its IUPAC name is 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
• PubChem CID: 21018636
• Molecular Formula: C32H48FN3O3
• Molecular Weight: 541.75 g/mol
• Exact Mass: 541.37
• IUPAC Name: 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
• SMILES: CC(C)(C)N1CC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)C(c2ccc(F)cc2)C1
• InChI: InChI=1S/C32H48FN3O3/c1-30(2,3)35-19-26(23-11-13-25(33)14-12-23)27(20-35)28(37)34-17-15-32(16-18-34,24-9-7-6-8-10-24)21-36-29(38)39-22-31(36,4)5/h11-14,24,26-27H,6-10,15-22H2,1-5H3
• InChIKey: SRRUIQWRRSQQAD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 21018636) is 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is CC(C)(C)N1CC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)C(c2ccc(F)cc2)C1.

What is the InChIKey of 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The InChIKey is SRRUIQWRRSQQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48FN3O3/c1-30(2,3)35-19-26(23-11-13-25(33)14-12-23)27(20-35)28(37)34-17-15-32(16-18-34,24-9-7-6-8-10-24)21-36-29(38)39-22-31(36,4)5/h11-14,24,26-27H,6-10,15-22H2,1-5H3.

What are the key properties of 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?

3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 541.75 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 21018636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).