tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate

C14H23FN2O3 — CID 84813827

IUPACtert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=C=O)(C(C)(C)F)CC1
InChIInChI=1S/C14H23FN2O3/c1-12(2,3)20-11(19)17-8-6-14(7-9-17,16-10-18)13(4,5)15/h6-9H2,1-5H3
InChIKeyHTKDKSORAZTFFD-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate

tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate (PubChem CID 84813827) has the molecular formula C14H23FN2O3 and a molecular weight of 286.35 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate
PubChem CID84813827
Molecular FormulaC14H23FN2O3
Molecular Weight286.35 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=C=O)(C(C)(C)F)CC1
InChIInChI=1S/C14H23FN2O3/c1-12(2,3)20-11(19)17-8-6-14(7-9-17,16-10-18)13(4,5)15/h6-9H2,1-5H3
InChIKeyHTKDKSORAZTFFD-UHFFFAOYSA-N
XLogP2.84
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate;hydrochloride
CID 91828194
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-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4-(dimethylamino)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 134818881
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 2-isocyanato-7-azaspiro[2.6]nonane-7-carboxylate
CID 83844589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate (CID 84813827) is tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N=C=O)(C(C)(C)F)CC1.
What is the InChIKey of tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate?
The InChIKey is HTKDKSORAZTFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3/c1-12(2,3)20-11(19)17-8-6-14(7-9-17,16-10-18)13(4,5)15/h6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate?
tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoropropan-2-yl)-4-isocyanatopiperidine-1-carboxylate is sourced from PubChem (CID 84813827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).