tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate

C13H25FN2O2 — CID 131997090

IUPACtert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(F)C(CCN)C1
InChIInChI=1S/C13H25FN2O2/c1-12(2,3)18-11(17)16-8-6-13(4,14)10(9-16)5-7-15/h10H,5-9,15H2,1-4H3
InChIKeyNLGAENDTOOUUQN-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate

tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate (PubChem CID 131997090) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate
PubChem CID131997090
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Nametert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(F)C(CCN)C1
InChIInChI=1S/C13H25FN2O2/c1-12(2,3)18-11(17)16-8-6-13(4,14)10(9-16)5-7-15/h10H,5-9,15H2,1-4H3
InChIKeyNLGAENDTOOUUQN-UHFFFAOYSA-N
XLogP2.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 99770654
tert-butyl 3-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 84801667
tert-butyl 2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155438113
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
3-amino-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 84809861
tert-butyl 5-amino-3-azaspiro[5.5]undecane-3-carboxylate
CID 76850181
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 4-(2-aminoacetyl)-4-methylpiperidine-1-carboxylate
CID 115047873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate (CID 131997090) is tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(F)C(CCN)C1.
What is the InChIKey of tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate?
The InChIKey is NLGAENDTOOUUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-12(2,3)18-11(17)16-8-6-13(4,14)10(9-16)5-7-15/h10H,5-9,15H2,1-4H3.
What are the key properties of tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate?
tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate has a molecular weight of 260.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 131997090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).