(3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one

C16H33NO7P2 — CID 56934774

IUPAC(3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one
SMILESCCOP(=O)(OCC)C(C[C@@H]1CN(C)CCC1=O)P(=O)(OCC)OCC
InChIInChI=1S/C16H33NO7P2/c1-6-21-25(19,22-7-2)16(26(20,23-8-3)24-9-4)12-14-13-17(5)11-10-15(14)18/h14,16H,6-13H2,1-5H3/t14-/m1/s1
InChIKeyZVMWRLSQVZSLEG-CQSZACIVSA-N
MW413.39 g/mol
LogP3.76
Rot. Bonds12

About (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one

(3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one (PubChem CID 56934774) has the molecular formula C16H33NO7P2 and a molecular weight of 413.39 g/mol. Its IUPAC name is (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one
PubChem CID56934774
Molecular FormulaC16H33NO7P2
Molecular Weight413.39 g/mol
Exact Mass413.17
IUPAC Name(3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one
SMILESCCOP(=O)(OCC)C(C[C@@H]1CN(C)CCC1=O)P(=O)(OCC)OCC
InChIInChI=1S/C16H33NO7P2/c1-6-21-25(19,22-7-2)16(26(20,23-8-3)24-9-4)12-14-13-17(5)11-10-15(14)18/h14,16H,6-13H2,1-5H3/t14-/m1/s1
InChIKeyZVMWRLSQVZSLEG-CQSZACIVSA-N
XLogP3.76
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one?
The IUPAC name of (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one (CID 56934774) is (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one.
What is the SMILES notation for (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one?
The canonical SMILES for (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one is CCOP(=O)(OCC)C(C[C@@H]1CN(C)CCC1=O)P(=O)(OCC)OCC.
What is the InChIKey of (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one?
The InChIKey is ZVMWRLSQVZSLEG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H33NO7P2/c1-6-21-25(19,22-7-2)16(26(20,23-8-3)24-9-4)12-14-13-17(5)11-10-15(14)18/h14,16H,6-13H2,1-5H3/t14-/m1/s1.
What are the key properties of (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one?
(3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one has a molecular weight of 413.39 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-methylpiperidin-4-one is sourced from PubChem (CID 56934774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).