tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate

C33H49F2N7O5 — CID 161209241

About tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate

tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate (PubChem CID 161209241) has the molecular formula C33H49F2N7O5 and a molecular weight of 661.80 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate
• PubChem CID: 161209241
• Molecular Formula: C33H49F2N7O5
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.38
• IUPAC Name: tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@H](CC(=O)OC(C)(C)C)[C@@H](N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1
• InChI: InChI=1S/C33H49F2N7O5/c1-21(2)29-38-31(47-39-29)40-12-8-23(9-13-40)22(3)10-14-45-25-16-36-30(37-17-25)41-18-24(15-28(44)46-32(4,5)6)26(19-41)42-20-33(34,35)11-7-27(42)43/h16-17,21-24,26H,7-15,18-20H2,1-6H3/t22-,24+,26+/m1/s1
• InChIKey: UVZYTVCPVWOOGT-CWDLOFLHSA-N
• XLogP: 5.10
• TPSA: 127.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate (CID 161209241) is tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate is CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@H](CC(=O)OC(C)(C)C)[C@@H](N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1.

What is the InChIKey of tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate?

The InChIKey is UVZYTVCPVWOOGT-CWDLOFLHSA-N. The full InChI is InChI=1S/C33H49F2N7O5/c1-21(2)29-38-31(47-39-29)40-12-8-23(9-13-40)22(3)10-14-45-25-16-36-30(37-17-25)41-18-24(15-28(44)46-32(4,5)6)26(19-41)42-20-33(34,35)11-7-27(42)43/h16-17,21-24,26H,7-15,18-20H2,1-6H3/t22-,24+,26+/m1/s1.

What are the key properties of tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate?

tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate has a molecular weight of 661.80 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 161209241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).