tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate

C31H31ClFN3O4 — CID 66602218

About tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 66602218) has the molecular formula C31H31ClFN3O4 and a molecular weight of 564.06 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 66602218
• Molecular Formula: C31H31ClFN3O4
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.20
• IUPAC Name: tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
• SMILES: Cc1c(-c2ccccc2F)c(=O)n(C[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C31H31ClFN3O4/c1-20-27(23-15-9-11-17-25(23)33)28(37)36(30(39)35(20)18-22-14-8-10-16-24(22)32)19-26(21-12-6-5-7-13-21)34-29(38)40-31(2,3)4/h5-17,26H,18-19H2,1-4H3,(H,34,38)/t26-/m1/s1
• InChIKey: OLZLGMSAWRQGOI-AREMUKBSSA-N
• XLogP: 6.09
• TPSA: 82.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (CID 66602218) is tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is Cc1c(-c2ccccc2F)c(=O)n(C[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1ccccc1Cl.

What is the InChIKey of tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?

The InChIKey is OLZLGMSAWRQGOI-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31ClFN3O4/c1-20-27(23-15-9-11-17-25(23)33)28(37)36(30(39)35(20)18-22-14-8-10-16-24(22)32)19-26(21-12-6-5-7-13-21)34-29(38)40-31(2,3)4/h5-17,26H,18-19H2,1-4H3,(H,34,38)/t26-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?

tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 564.06 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 66602218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).