[(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate

C13H20NO5P — CID 11255066

IUPAC[(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate
SMILESCCOP(=O)(C[C@@H](OC(C)=O)c1ccccn1)OCC
InChIInChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)10-13(19-11(3)15)12-8-6-7-9-14-12/h6-9,13H,4-5,10H2,1-3H3/t13-/m1/s1
InChIKeyUDVNFWBHVUAQGD-CYBMUJFWSA-N
MW301.28 g/mol
LogP2.95
Rot. Bonds8

About [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate

[(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate (PubChem CID 11255066) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate
PubChem CID11255066
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name[(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate
SMILESCCOP(=O)(C[C@@H](OC(C)=O)c1ccccn1)OCC
InChIInChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)10-13(19-11(3)15)12-8-6-7-9-14-12/h6-9,13H,4-5,10H2,1-3H3/t13-/m1/s1
InChIKeyUDVNFWBHVUAQGD-CYBMUJFWSA-N
XLogP2.95
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1,2-bis(diethoxyphosphoryl)ethyl]pyridine
CID 11810977
(2-oxo-2-phenyl-1-pyridin-2-ylethyl) acetate
CID 11780090
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
CID 134835456
2-(diethoxyphosphorylmethylsulfonyl)pyridine
CID 23421466
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
(3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one
CID 130697576
bis(2-(diethoxyphosphorylmethyl)pyridine);platinum(2+);dichloride;hydrate
CID 139065832
1-pyridin-2-ylethyl propanoate
CID 141268318
2-(2-diethoxyphosphorylethyl)pyridine
CID 11128503
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
(3-hydroxy-2-pyridin-2-ylpropyl) acetate
CID 22101011

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate?
The IUPAC name of [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate (CID 11255066) is [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate.
What is the SMILES notation for [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate?
The canonical SMILES for [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate is CCOP(=O)(C[C@@H](OC(C)=O)c1ccccn1)OCC.
What is the InChIKey of [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate?
The InChIKey is UDVNFWBHVUAQGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-4-17-20(16,18-5-2)10-13(19-11(3)15)12-8-6-7-9-14-12/h6-9,13H,4-5,10H2,1-3H3/t13-/m1/s1.
What are the key properties of [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate?
[(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate has a molecular weight of 301.28 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate is sourced from PubChem (CID 11255066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).