tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate

C13H24NO6P — CID 46913929

IUPACtert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate
SMILESCCOP(=O)(OCC)C1C=CCN(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C13H24NO6P/c1-6-17-21(16,18-7-2)11-9-8-10-14(20-11)12(15)19-13(3,4)5/h8-9,11H,6-7,10H2,1-5H3
InChIKeyIHDZMHNSXAUINB-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate

tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate (PubChem CID 46913929) has the molecular formula C13H24NO6P and a molecular weight of 321.31 g/mol. Its IUPAC name is tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate
PubChem CID46913929
Molecular FormulaC13H24NO6P
Molecular Weight321.31 g/mol
Exact Mass321.13
IUPAC Nametert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate
SMILESCCOP(=O)(OCC)C1C=CCN(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C13H24NO6P/c1-6-17-21(16,18-7-2)11-9-8-10-14(20-11)12(15)19-13(3,4)5/h8-9,11H,6-7,10H2,1-5H3
InChIKeyIHDZMHNSXAUINB-UHFFFAOYSA-N
XLogP3.32
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate
CID 101229573
tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate
CID 169102171
tert-butyl oxaziridine-2-carboxylate
CID 87264596
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
CID 124604557
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 102024686
1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
CID 178086792
tert-butyl (3S)-3-(tributylstannylmethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 16719916
tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate
CID 138627641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate (CID 46913929) is tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate is CCOP(=O)(OCC)C1C=CCN(C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is IHDZMHNSXAUINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO6P/c1-6-17-21(16,18-7-2)11-9-8-10-14(20-11)12(15)19-13(3,4)5/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate?
tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 321.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 46913929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).