[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate

C17H26BrN2O5P — CID 91156065

IUPAC[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OCC1C=C(c2ccc(Br)cn2)NO1)OC(C)(C)C
InChIInChI=1S/C17H26BrN2O5P/c1-16(2,3)24-26(21,25-17(4,5)6)22-11-13-9-15(20-23-13)14-8-7-12(18)10-19-14/h7-10,13,20H,11H2,1-6H3
InChIKeyBXOVJBMCPUXIDT-UHFFFAOYSA-N
MW449.28 g/mol
LogP4.84
Rot. Bonds6

About [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate

[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate (PubChem CID 91156065) has the molecular formula C17H26BrN2O5P and a molecular weight of 449.28 g/mol. Its IUPAC name is [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate.

Molecular Properties

Compound Name[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
PubChem CID91156065
Molecular FormulaC17H26BrN2O5P
Molecular Weight449.28 g/mol
Exact Mass448.08
IUPAC Name[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OCC1C=C(c2ccc(Br)cn2)NO1)OC(C)(C)C
InChIInChI=1S/C17H26BrN2O5P/c1-16(2,3)24-26(21,25-17(4,5)6)22-11-13-9-15(20-23-13)14-8-7-12(18)10-19-14/h7-10,13,20H,11H2,1-6H3
InChIKeyBXOVJBMCPUXIDT-UHFFFAOYSA-N
XLogP4.84
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
CID 90830792
1-[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]-N-methylmethanamine
CID 91136720
2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol
CID 91342225
1-[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]cyclopentan-1-ol
CID 90889085
[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 2318397
5-bromo-2-(5-bromo-2-pyridinyl)pyridine
CID 10903103
[(5-bromopyrimidin-2-yl)sulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 23331563
(5-bromo-2-pyridinyl)methyl diethyl phosphate
CID 159956627
tert-butyl (2R)-2-(5-bromo-2-pyridinyl)cyclopropane-1-carboxylate
CID 170358870
5-bromo-2-(3-methylsulfonylpropoxy)pyridine
CID 119086341
[6-(5-bromo-2-pyridinyl)naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 58257410
(5-bromo-2-pyridinyl)methyl dihydrogen phosphate
CID 174977338

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate?
The IUPAC name of [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate (CID 91156065) is [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate.
What is the SMILES notation for [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate?
The canonical SMILES for [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OCC1C=C(c2ccc(Br)cn2)NO1)OC(C)(C)C.
What is the InChIKey of [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate?
The InChIKey is BXOVJBMCPUXIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN2O5P/c1-16(2,3)24-26(21,25-17(4,5)6)22-11-13-9-15(20-23-13)14-8-7-12(18)10-19-14/h7-10,13,20H,11H2,1-6H3.
What are the key properties of [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate?
[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate has a molecular weight of 449.28 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 91156065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).