tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate

C13H24F2N2O3 — CID 86648656

IUPACtert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate
SMILESCC(F)(F)CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N
InChIInChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(18)17-6-5-9(16)10(7-17)19-8-13(4,14)15/h9-10H,5-8,16H2,1-4H3/t9-,10+/m0/s1
InChIKeyVRENZNHWFUWUPP-VHSXEESVSA-N
MW294.34 g/mol
LogP1.99
Rot. Bonds3

About tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate

tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate (PubChem CID 86648656) has the molecular formula C13H24F2N2O3 and a molecular weight of 294.34 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate
PubChem CID86648656
Molecular FormulaC13H24F2N2O3
Molecular Weight294.34 g/mol
Exact Mass294.18
IUPAC Nametert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate
SMILESCC(F)(F)CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N
InChIInChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(18)17-6-5-9(16)10(7-17)19-8-13(4,14)15/h9-10H,5-8,16H2,1-4H3/t9-,10+/m0/s1
InChIKeyVRENZNHWFUWUPP-VHSXEESVSA-N
XLogP1.99
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate (CID 86648656) is tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate is CC(F)(F)CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N.
What is the InChIKey of tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate?
The InChIKey is VRENZNHWFUWUPP-VHSXEESVSA-N. The full InChI is InChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(18)17-6-5-9(16)10(7-17)19-8-13(4,14)15/h9-10H,5-8,16H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate?
tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate is sourced from PubChem (CID 86648656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).