tert-butyl N-[(3S)-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]carbamate

C32H48F2N8O5 — CID 163576751

About tert-butyl N-[(3S)-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]carbamate

tert-butyl N-[(3S)-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]carbamate (PubChem CID 163576751) has the molecular formula C32H48F2N8O5 and a molecular weight of 662.78 g/mol. Its IUPAC name is tert-butyl N-[(3S)-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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-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]carbamate
• PubChem CID: 163576751
• Molecular Formula: C32H48F2N8O5
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.37
• IUPAC Name: tert-butyl N-[(3S)-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]carbamate
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC(N5CC(F)(F)CCC5=O)[C@@H](NC(=O)OC(C)(C)C)C4)nc3)CC2)n1
• InChI: InChI=1S/C32H48F2N8O5/c1-20(2)27-38-29(47-39-27)40-12-8-22(9-13-40)21(3)10-14-45-23-15-35-28(36-16-23)41-17-24(37-30(44)46-31(4,5)6)25(18-41)42-19-32(33,34)11-7-26(42)43/h15-16,20-22,24-25H,7-14,17-19H2,1-6H3,(H,37,44)/t21-,24+,25?/m1/s1
• InChIKey: GEDZUSWMQOCEAF-DJJHXFJNSA-N
• XLogP: 4.64
• TPSA: 139.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-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]carbamate?

The IUPAC name of tert-butyl N-[(3S)-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]carbamate (CID 163576751) is tert-butyl N-[(3S)-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]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-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]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-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]carbamate is CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC(N5CC(F)(F)CCC5=O)[C@@H](NC(=O)OC(C)(C)C)C4)nc3)CC2)n1.

What is the InChIKey of tert-butyl N-[(3S)-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]carbamate?

The InChIKey is GEDZUSWMQOCEAF-DJJHXFJNSA-N. The full InChI is InChI=1S/C32H48F2N8O5/c1-20(2)27-38-29(47-39-27)40-12-8-22(9-13-40)21(3)10-14-45-23-15-35-28(36-16-23)41-17-24(37-30(44)46-31(4,5)6)25(18-41)42-19-32(33,34)11-7-26(42)43/h15-16,20-22,24-25H,7-14,17-19H2,1-6H3,(H,37,44)/t21-,24+,25?/m1/s1.

What are the key properties of tert-butyl N-[(3S)-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]carbamate?

tert-butyl N-[(3S)-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]carbamate has a molecular weight of 662.78 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-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]carbamate is sourced from PubChem (CID 163576751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).