tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H32FN3O5S — CID 130327844

About tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 130327844) has the molecular formula C21H32FN3O5S and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 130327844
• Molecular Formula: C21H32FN3O5S
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.20
• IUPAC Name: tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1C
• InChI: InChI=1S/C21H32FN3O5S/c1-9-13-12(2)15(22)16(31-13)24-11-10-14(23-17(24)26)25(18(27)29-20(3,4)5)19(28)30-21(6,7)8/h10-13,15-16H,9H2,1-8H3/t12-,13-,15+,16-/m1/s1
• InChIKey: RTVYCDFQQBWCQK-LUYZLQTOSA-N
• XLogP: 4.92
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 130327844) is tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1C.

What is the InChIKey of tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is RTVYCDFQQBWCQK-LUYZLQTOSA-N. The full InChI is InChI=1S/C21H32FN3O5S/c1-9-13-12(2)15(22)16(31-13)24-11-10-14(23-17(24)26)25(18(27)29-20(3,4)5)19(28)30-21(6,7)8/h10-13,15-16H,9H2,1-8H3/t12-,13-,15+,16-/m1/s1.

What are the key properties of tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 457.57 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 130327844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).