2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate

C27H39N4O6P — CID 159003192

About 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate

2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (PubChem CID 159003192) has the molecular formula C27H39N4O6P and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

Molecular Properties

• Compound Name: 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
• PubChem CID: 159003192
• Molecular Formula: C27H39N4O6P
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.26
• IUPAC Name: 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)OCCN(Cc1ccccc1)CC1CCCCN1P
• InChI: InChI=1S/C27H39N4O6P/c1-3-22-23(15-24(36-22)30-16-19(2)25(32)28-26(30)33)37-27(34)35-14-13-29(17-20-9-5-4-6-10-20)18-21-11-7-8-12-31(21)38/h4-6,9-10,16,21-24H,3,7-8,11-15,17-18,38H2,1-2H3,(H,28,32,33)/t21?,22-,23?,24-/m1/s1
• InChIKey: JRPAQZOEKZNVGP-UGAUIIJPSA-N
• XLogP: 3.21
• TPSA: 106.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The IUPAC name of 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (CID 159003192) is 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

What is the SMILES notation for 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The canonical SMILES for 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)OCCN(Cc1ccccc1)CC1CCCCN1P.

What is the InChIKey of 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The InChIKey is JRPAQZOEKZNVGP-UGAUIIJPSA-N. The full InChI is InChI=1S/C27H39N4O6P/c1-3-22-23(15-24(36-22)30-16-19(2)25(32)28-26(30)33)37-27(34)35-14-13-29(17-20-9-5-4-6-10-20)18-21-11-7-8-12-31(21)38/h4-6,9-10,16,21-24H,3,7-8,11-15,17-18,38H2,1-2H3,(H,28,32,33)/t21?,22-,23?,24-/m1/s1.

What are the key properties of 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate has a molecular weight of 546.61 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(1-phosphanylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is sourced from PubChem (CID 159003192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).