tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate

C23H34F2N6O6 — CID 178146951

About tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 178146951) has the molecular formula C23H34F2N6O6 and a molecular weight of 528.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate
• PubChem CID: 178146951
• Molecular Formula: C23H34F2N6O6
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.25
• IUPAC Name: tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1CN(c2nccc(NC(=O)OC3CCN(C(=O)CO)CC3)n2)CCC1(F)F
• InChI: InChI=1S/C23H34F2N6O6/c1-22(2,3)37-21(35)29(4)16-13-31(12-8-23(16,24)25)19-26-9-5-17(27-19)28-20(34)36-15-6-10-30(11-7-15)18(33)14-32/h5,9,15-16,32H,6-8,10-14H2,1-4H3,(H,26,27,28,34)/t16-/m1/s1
• InChIKey: IFUGHGXHLAUVDR-MRXNPFEDSA-N
• XLogP: 2.09
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate (CID 178146951) is tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CN(c2nccc(NC(=O)OC3CCN(C(=O)CO)CC3)n2)CCC1(F)F.

What is the InChIKey of tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate?

The InChIKey is IFUGHGXHLAUVDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H34F2N6O6/c1-22(2,3)37-21(35)29(4)16-13-31(12-8-23(16,24)25)19-26-9-5-17(27-19)28-20(34)36-15-6-10-30(11-7-15)18(33)14-32/h5,9,15-16,32H,6-8,10-14H2,1-4H3,(H,26,27,28,34)/t16-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate?

tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 528.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 178146951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).