tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate

C32H43FN2O6 — CID 178149698

About tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149698) has the molecular formula C32H43FN2O6 and a molecular weight of 570.70 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 178149698
• Molecular Formula: C32H43FN2O6
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
• SMILES: COC(=O)c1cc(C2CCCO2)c(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1C
• InChI: InChI=1S/C32H43FN2O6/c1-20-10-11-23(16-26(20)33)29(19-34-12-13-35(22(3)18-34)31(37)41-32(4,5)6)40-28-15-21(2)24(30(36)38-7)17-25(28)27-9-8-14-39-27/h10-11,15-17,22,27,29H,8-9,12-14,18-19H2,1-7H3/t22-,27?,29-/m1/s1
• InChIKey: CUEOSTCAEYNFJQ-IHIUTWBASA-N
• XLogP: 6.14
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate (CID 178149698) is tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1cc(C2CCCO2)c(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1C.

What is the InChIKey of tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is CUEOSTCAEYNFJQ-IHIUTWBASA-N. The full InChI is InChI=1S/C32H43FN2O6/c1-20-10-11-23(16-26(20)33)29(19-34-12-13-35(22(3)18-34)31(37)41-32(4,5)6)40-28-15-21(2)24(30(36)38-7)17-25(28)27-9-8-14-39-27/h10-11,15-17,22,27,29H,8-9,12-14,18-19H2,1-7H3/t22-,27?,29-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 570.70 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).