tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate

C12H20FNO3 — CID 145108017

IUPACtert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)F)CC1
InChIInChI=1S/C12H20FNO3/c1-11(2,3)17-10(16)14-7-5-12(4,6-8-14)9(13)15/h5-8H2,1-4H3
InChIKeyRJZSLTWJIZFMGL-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate

tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate (PubChem CID 145108017) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
PubChem CID145108017
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)F)CC1
InChIInChI=1S/C12H20FNO3/c1-11(2,3)17-10(16)14-7-5-12(4,6-8-14)9(13)15/h5-8H2,1-4H3
InChIKeyRJZSLTWJIZFMGL-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl 4-(2-aminoacetyl)-4-methylpiperidine-1-carboxylate
CID 115047873
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate (CID 145108017) is tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)F)CC1.
What is the InChIKey of tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate?
The InChIKey is RJZSLTWJIZFMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-11(2,3)17-10(16)14-7-5-12(4,6-8-14)9(13)15/h5-8H2,1-4H3.
What are the key properties of tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate?
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 145108017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).