tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate

C17H28NO6P — CID 67962364

IUPACtert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate
SMILESCc1cc(C2CCCCC2)n(OCOP(=O)(O)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C17H28NO6P/c1-13-10-15(14-8-6-5-7-9-14)18(16(19)11-13)22-12-23-25(20,21)24-17(2,3)4/h10-11,14H,5-9,12H2,1-4H3,(H,20,21)
InChIKeySHFXSXOZKDJOSO-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate

tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate (PubChem CID 67962364) has the molecular formula C17H28NO6P and a molecular weight of 373.39 g/mol. Its IUPAC name is tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate
PubChem CID67962364
Molecular FormulaC17H28NO6P
Molecular Weight373.39 g/mol
Exact Mass373.17
IUPAC Nametert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate
SMILESCc1cc(C2CCCCC2)n(OCOP(=O)(O)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C17H28NO6P/c1-13-10-15(14-8-6-5-7-9-14)18(16(19)11-13)22-12-23-25(20,21)24-17(2,3)4/h10-11,14H,5-9,12H2,1-4H3,(H,20,21)
InChIKeySHFXSXOZKDJOSO-UHFFFAOYSA-N
XLogP3.52
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate?
The IUPAC name of tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate (CID 67962364) is tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate.
What is the SMILES notation for tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate?
The canonical SMILES for tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate is Cc1cc(C2CCCCC2)n(OCOP(=O)(O)OC(C)(C)C)c(=O)c1.
What is the InChIKey of tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate?
The InChIKey is SHFXSXOZKDJOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO6P/c1-13-10-15(14-8-6-5-7-9-14)18(16(19)11-13)22-12-23-25(20,21)24-17(2,3)4/h10-11,14H,5-9,12H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate?
tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate has a molecular weight of 373.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl hydrogen phosphate is sourced from PubChem (CID 67962364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).