1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one

C13H24NO4P — CID 174273004

IUPAC1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one
SMILESCCOC(OCC)(P=O)C(=O)C(C)C1CCCCN1
InChIInChI=1S/C13H24NO4P/c1-4-17-13(19-16,18-5-2)12(15)10(3)11-8-6-7-9-14-11/h10-11,14H,4-9H2,1-3H3
InChIKeyDPZFJNXYFODBDB-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.35
Rot. Bonds8

About 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one

1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one (PubChem CID 174273004) has the molecular formula C13H24NO4P and a molecular weight of 289.31 g/mol. Its IUPAC name is 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one
PubChem CID174273004
Molecular FormulaC13H24NO4P
Molecular Weight289.31 g/mol
Exact Mass289.14
IUPAC Name1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one
SMILESCCOC(OCC)(P=O)C(=O)C(C)C1CCCCN1
InChIInChI=1S/C13H24NO4P/c1-4-17-13(19-16,18-5-2)12(15)10(3)11-8-6-7-9-14-11/h10-11,14H,4-9H2,1-3H3
InChIKeyDPZFJNXYFODBDB-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-pyrrolidin-2-ylpropanoate
CID 12896133
2-(azocan-2-yl)-1-cyclopropylpropan-1-one
CID 130491233
(2S)-N-methyl-2-[(2S)-piperidin-2-yl]propanamide
CID 99980828
ethyl 3-piperidin-2-ylpentanoate
CID 67315004
ethyl (2R,3S)-3-hydroxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 101351583
(2R)-2-butan-2-ylpiperidine
CID 145087457
2-methyl-N-(1-piperidin-2-ylethyl)butanamide
CID 43523371
2-(1-piperidin-2-ylethyl)piperidine
CID 19900914
(2S)-2-propan-2-ylpiperidine
CID 7022854
1-cyclobutyl-2-pyrrolidin-2-ylpropan-1-one
CID 127001769
4-piperidin-2-ylpentanoic acid
CID 174627267
tert-butyl (2R)-2-hydroxy-2-[(2R)-piperidin-2-yl]acetate
CID 86330307

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one?
The IUPAC name of 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one (CID 174273004) is 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one.
What is the SMILES notation for 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one?
The canonical SMILES for 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one is CCOC(OCC)(P=O)C(=O)C(C)C1CCCCN1.
What is the InChIKey of 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one?
The InChIKey is DPZFJNXYFODBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO4P/c1-4-17-13(19-16,18-5-2)12(15)10(3)11-8-6-7-9-14-11/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one?
1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one has a molecular weight of 289.31 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-1-phosphoroso-3-piperidin-2-ylbutan-2-one is sourced from PubChem (CID 174273004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).