tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate

C12H22NO3P — CID 175687574

IUPACtert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(P(C)(C)=O)CC1
InChIInChI=1S/C12H22NO3P/c1-12(2,3)16-11(14)13-8-6-10(7-9-13)17(4,5)15/h6,8,10H,7,9H2,1-5H3
InChIKeyZSYOLTOQIFAXFX-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175687574) has the molecular formula C12H22NO3P and a molecular weight of 259.29 g/mol. Its IUPAC name is tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID175687574
Molecular FormulaC12H22NO3P
Molecular Weight259.29 g/mol
Exact Mass259.13
IUPAC Nametert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(P(C)(C)=O)CC1
InChIInChI=1S/C12H22NO3P/c1-12(2,3)16-11(14)13-8-6-10(7-9-13)17(4,5)15/h6,8,10H,7,9H2,1-5H3
InChIKeyZSYOLTOQIFAXFX-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 140988552
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 77134547
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
tert-butyl 2-oxo-7-azaspiro[3.5]non-5-ene-7-carboxylate
CID 170693343
tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 52937268
tert-butyl 4-hydroxy-4-methyl-2,3-dihydropyridine-1-carboxylate
CID 155190876
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl 4,4-dimethoxy-2,3-dihydropyridine-1-carboxylate
CID 141477701
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 175687574) is tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(P(C)(C)=O)CC1.
What is the InChIKey of tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZSYOLTOQIFAXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO3P/c1-12(2,3)16-11(14)13-8-6-10(7-9-13)17(4,5)15/h6,8,10H,7,9H2,1-5H3.
What are the key properties of tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 259.29 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175687574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).