4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate

C16H26F2N2O4 — CID 174244942

IUPAC4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-10-8-19(9-11-20)13(21)23-12-4-6-16(17,18)7-5-12/h12H,4-11H2,1-3H3
InChIKeyVCPYUJDHLLQFLB-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.25
Rot. Bonds1

About 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate (PubChem CID 174244942) has the molecular formula C16H26F2N2O4 and a molecular weight of 348.39 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate
PubChem CID174244942
Molecular FormulaC16H26F2N2O4
Molecular Weight348.39 g/mol
Exact Mass348.19
IUPAC Name4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-10-8-19(9-11-20)13(21)23-12-4-6-16(17,18)7-5-12/h12H,4-11H2,1-3H3
InChIKeyVCPYUJDHLLQFLB-UHFFFAOYSA-N
XLogP3.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate
CID 135284315
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
CID 138967384
tert-butyl 4-[4-(cyclopropanecarbonyloxy)piperidine-1-carbonyl]piperazine-1-carboxylate
CID 175130527
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 163346934

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate (CID 174244942) is 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC2CCC(F)(F)CC2)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate?
The InChIKey is VCPYUJDHLLQFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-10-8-19(9-11-20)13(21)23-12-4-6-16(17,18)7-5-12/h12H,4-11H2,1-3H3.
What are the key properties of 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate has a molecular weight of 348.39 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 174244942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).