tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate

C13H24F2N2O2 — CID 103512878

IUPACtert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate
SMILESCNCC1(C(F)F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24F2N2O2/c1-12(2,3)19-11(18)17-7-5-6-13(9-17,8-16-4)10(14)15/h10,16H,5-9H2,1-4H3
InChIKeyABJRUOMWGVMPSB-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate

tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate (PubChem CID 103512878) has the molecular formula C13H24F2N2O2 and a molecular weight of 278.34 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate
PubChem CID103512878
Molecular FormulaC13H24F2N2O2
Molecular Weight278.34 g/mol
Exact Mass278.18
IUPAC Nametert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate
SMILESCNCC1(C(F)F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24F2N2O2/c1-12(2,3)19-11(18)17-7-5-6-13(9-17,8-16-4)10(14)15/h10,16H,5-9H2,1-4H3
InChIKeyABJRUOMWGVMPSB-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-(difluoromethyl)-4-(ethylaminomethyl)piperidine-1-carboxylate
CID 103512875
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl 2-[2-(methylamino)ethyl]-5-azaspiro[2.5]octane-5-carboxylate
CID 84712230
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate (CID 103512878) is tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate is CNCC1(C(F)F)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate?
The InChIKey is ABJRUOMWGVMPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O2/c1-12(2,3)19-11(18)17-7-5-6-13(9-17,8-16-4)10(14)15/h10,16H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate?
tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate has a molecular weight of 278.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 103512878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).