benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate

C37H40F2N5O11P — CID 144827946

About benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate

benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate (PubChem CID 144827946) has the molecular formula C37H40F2N5O11P and a molecular weight of 799.72 g/mol. Its IUPAC name is benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate.

Molecular Properties

• Compound Name: benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate
• PubChem CID: 144827946
• Molecular Formula: C37H40F2N5O11P
• Molecular Weight: 799.72 g/mol
• Exact Mass: 799.24
• IUPAC Name: benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate
• SMILES: CN1CCCC(NP(=O)(OCC2CC(F)(F)C(n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)Oc2ccccc2)C1=O.O=C(O)OCc1ccccc1
• InChI: InChI=1S/C29H32F2N5O8P.C8H8O3/c1-35-15-8-13-23(25(35)37)34-45(40,44-21-11-6-3-7-12-21)42-19-22-17-29(30,31)26(43-22)36-16-14-24(32-27(36)38)33-28(39)41-18-20-9-4-2-5-10-20;9-8(10)11-6-7-4-2-1-3-5-7/h2-7,9-12,14,16,22-23,26H,8,13,15,17-19H2,1H3,(H,34,40)(H,32,33,38,39);1-5H,6H2,(H,9,10)
• InChIKey: UCOWLZMEWGXMOE-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 196.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.72
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate?

The IUPAC name of benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate (CID 144827946) is benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate.

What is the SMILES notation for benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate?

The canonical SMILES for benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate is CN1CCCC(NP(=O)(OCC2CC(F)(F)C(n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)Oc2ccccc2)C1=O.O=C(O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate?

The InChIKey is UCOWLZMEWGXMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N5O8P.C8H8O3/c1-35-15-8-13-23(25(35)37)34-45(40,44-21-11-6-3-7-12-21)42-19-22-17-29(30,31)26(43-22)36-16-14-24(32-27(36)38)33-28(39)41-18-20-9-4-2-5-10-20;9-8(10)11-6-7-4-2-1-3-5-7/h2-7,9-12,14,16,22-23,26H,8,13,15,17-19H2,1H3,(H,34,40)(H,32,33,38,39);1-5H,6H2,(H,9,10).

What are the key properties of benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate?

benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate has a molecular weight of 799.72 g/mol, XLogP of 6.21, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate is sourced from PubChem (CID 144827946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).