tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate

C16H29FN2O3 — CID 165433830

IUPACtert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H29FN2O3/c1-14(2,3)12(20)18-11-16(17)7-9-19(10-8-16)13(21)22-15(4,5)6/h7-11H2,1-6H3,(H,18,20)
InChIKeyQMOJAEVALIJFHB-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 165433830) has the molecular formula C16H29FN2O3 and a molecular weight of 316.42 g/mol. Its IUPAC name is tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID165433830
Molecular FormulaC16H29FN2O3
Molecular Weight316.42 g/mol
Exact Mass316.22
IUPAC Nametert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H29FN2O3/c1-14(2,3)12(20)18-11-16(17)7-9-19(10-8-16)13(21)22-15(4,5)6/h7-11H2,1-6H3,(H,18,20)
InChIKeyQMOJAEVALIJFHB-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl N-[(4-fluoro-1-methylpiperidin-4-yl)methyl]carbamate
CID 140958930
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
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tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-(difluoromethyl)-4-(ethylaminomethyl)piperidine-1-carboxylate
CID 103512875
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate (CID 165433830) is tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CNC(=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is QMOJAEVALIJFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN2O3/c1-14(2,3)12(20)18-11-16(17)7-9-19(10-8-16)13(21)22-15(4,5)6/h7-11H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 165433830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).