tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate

C17H31F2N3O2 — CID 75476828

IUPACtert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC2CCN(CC(F)F)CC2)C1
InChIInChI=1S/C17H31F2N3O2/c1-17(2,3)24-16(23)22-8-4-5-14(11-22)20-13-6-9-21(10-7-13)12-15(18)19/h13-15,20H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyLEJIGBJUBHRXLM-AWEZNQCLSA-N
MW347.45 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 75476828) has the molecular formula C17H31F2N3O2 and a molecular weight of 347.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID75476828
Molecular FormulaC17H31F2N3O2
Molecular Weight347.45 g/mol
Exact Mass347.24
IUPAC Nametert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC2CCN(CC(F)F)CC2)C1
InChIInChI=1S/C17H31F2N3O2/c1-17(2,3)24-16(23)22-8-4-5-14(11-22)20-13-6-9-21(10-7-13)12-15(18)19/h13-15,20H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyLEJIGBJUBHRXLM-AWEZNQCLSA-N
XLogP2.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate (CID 75476828) is tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC2CCN(CC(F)F)CC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is LEJIGBJUBHRXLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H31F2N3O2/c1-17(2,3)24-16(23)22-8-4-5-14(11-22)20-13-6-9-21(10-7-13)12-15(18)19/h13-15,20H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 75476828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).