tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate

C20H32F4N2O4 — CID 175155253

IUPACtert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CC3(C2)CC(OC(F)F)C3)CC1COC(F)F
InChIInChI=1S/C20H32F4N2O4/c1-19(2,3)30-18(27)26-5-4-25(11-14(26)12-28-16(21)22)10-13-6-20(7-13)8-15(9-20)29-17(23)24/h13-17H,4-12H2,1-3H3
InChIKeyLKMRVSKMHOBVKC-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.94
Rot. Bonds7

About tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate

tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 175155253) has the molecular formula C20H32F4N2O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate
PubChem CID175155253
Molecular FormulaC20H32F4N2O4
Molecular Weight440.48 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CC3(C2)CC(OC(F)F)C3)CC1COC(F)F
InChIInChI=1S/C20H32F4N2O4/c1-19(2,3)30-18(27)26-5-4-25(11-14(26)12-28-16(21)22)10-13-6-20(7-13)8-15(9-20)29-17(23)24/h13-17H,4-12H2,1-3H3
InChIKeyLKMRVSKMHOBVKC-UHFFFAOYSA-N
XLogP3.94
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134177579
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazine-1-carboxylic acid
CID 175156497
tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 156774478
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
tert-butyl (2S,4R)-2-(difluoromethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 156774187
tert-butyl (3R)-3-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 122487536
tert-butyl (2S)-2-[2-(difluoromethoxy)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-(difluoromethoxy)ethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(difluoromethoxymethyl)azetidine-1-carboxylate;tert-butyl (2S)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(difluoromethoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(difluoromethoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(difluoromethoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(difluoromethoxy)pyrrolidine-1-carboxylate;tert-butyl 4-(1-fluoroethoxy)piperidine-1-carboxylate
CID 161031571
tert-butyl (2S)-4-[(2R)-2-hydroxybutyl]-2-(hydroxymethyl)piperazine-1-carboxylate
CID 126653266
tert-butyl (3S)-3-(1-fluoroethoxymethyl)morpholine-4-carboxylate
CID 134168093
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate (CID 175155253) is tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CC3(C2)CC(OC(F)F)C3)CC1COC(F)F.
What is the InChIKey of tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate?
The InChIKey is LKMRVSKMHOBVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F4N2O4/c1-19(2,3)30-18(27)26-5-4-25(11-14(26)12-28-16(21)22)10-13-6-20(7-13)8-15(9-20)29-17(23)24/h13-17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate?
tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 175155253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).