2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate

C8H13F3N2O2 — CID 129198764

IUPAC2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate
SMILESN[C@H]1CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)5-15-7(14)13-3-1-2-6(12)4-13/h6H,1-5,12H2/t6-/m0/s1
InChIKeyKZXKTYDQLUSAJK-LURJTMIESA-N
MW226.20 g/mol
LogP1.11
Rot. Bonds1

About 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate

2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate (PubChem CID 129198764) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate
PubChem CID129198764
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate
SMILESN[C@H]1CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)5-15-7(14)13-3-1-2-6(12)4-13/h6H,1-5,12H2/t6-/m0/s1
InChIKeyKZXKTYDQLUSAJK-LURJTMIESA-N
XLogP1.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate (CID 129198764) is 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate is N[C@H]1CCCN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate?
The InChIKey is KZXKTYDQLUSAJK-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F3N2O2/c9-8(10,11)5-15-7(14)13-3-1-2-6(12)4-13/h6H,1-5,12H2/t6-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate?
2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate has a molecular weight of 226.20 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3S)-3-aminopiperidine-1-carboxylate is sourced from PubChem (CID 129198764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).