tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate

C20H35F2N3O4 — CID 97290116

IUPACtert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)CC1
InChIInChI=1S/C20H35F2N3O4/c1-18(2,3)28-16(26)24-10-7-14(8-11-24)23-15-9-12-25(13-20(15,21)22)17(27)29-19(4,5)6/h14-15,23H,7-13H2,1-6H3/t15-/m1/s1
InChIKeyMRECHDRIOBTOBZ-OAHLLOKOSA-N
MW419.51 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 97290116) has the molecular formula C20H35F2N3O4 and a molecular weight of 419.51 g/mol. Its IUPAC name is tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID97290116
Molecular FormulaC20H35F2N3O4
Molecular Weight419.51 g/mol
Exact Mass419.26
IUPAC Nametert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)CC1
InChIInChI=1S/C20H35F2N3O4/c1-18(2,3)28-16(26)24-10-7-14(8-11-24)23-15-9-12-25(13-20(15,21)22)17(27)29-19(4,5)6/h14-15,23H,7-13H2,1-6H3/t15-/m1/s1
InChIKeyMRECHDRIOBTOBZ-OAHLLOKOSA-N
XLogP3.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-4-amino-3-fluoropiperidine-1-carboxylate
CID 11736104
Tert-butyl 4-[(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
CID 39870957
Tert-butyl 4-[(1-tert-butoxycarbonyl-4-piperidyl)carbamoylamino]piperidine-1-carboxylate
CID 392872
tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
CID 17750358
1-Boc-3-fluoro-4-aminopiperidine
CID 21948952
rac-tert-butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate
CID 45489895
tert-butyl N-[1-(piperidin-4-yl)piperidin-4-yl]carbamate
CID 53415234
Tert-butyl 4-amino-(1,4'-bipiperidine)-1'-carboxylate
CID 53415311
tert-Butyl 4-amino-3,3-difluoropiperidine-1-carboxylate
CID 56932105
Tert-butyl 3-((2,2,2-trifluoroethyl)amino)piperidine-1-carboxylate
CID 61640579
rac-tert-butyl N-[(2R,4S)-2-(trifluoromethyl)piperidin-4-yl]carbamate
CID 68562588

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate (CID 97290116) is tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)CC1.
What is the InChIKey of tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is MRECHDRIOBTOBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H35F2N3O4/c1-18(2,3)28-16(26)24-10-7-14(8-11-24)23-15-9-12-25(13-20(15,21)22)17(27)29-19(4,5)6/h14-15,23H,7-13H2,1-6H3/t15-/m1/s1.
What are the key properties of tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 97290116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).