4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride

C30H47ClF12N6O8 — CID 159790616

IUPAC4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H18F6N2O4.C9H18N2O2.C8H10F6N2O2.ClH/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16;/h8H,4-7H2,1-3H3;10H,4-7H2,1-3H3;5,15H,1-4H2;1H
InChIKeyDSXZDJNFSVYAQB-UHFFFAOYSA-N
MW883.17 g/mol
LogP5.94
Rot. Bonds2

About 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride (PubChem CID 159790616) has the molecular formula C30H47ClF12N6O8 and a molecular weight of 883.17 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride
PubChem CID159790616
Molecular FormulaC30H47ClF12N6O8
Molecular Weight883.17 g/mol
Exact Mass882.30
IUPAC Name4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H18F6N2O4.C9H18N2O2.C8H10F6N2O2.ClH/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16;/h8H,4-7H2,1-3H3;10H,4-7H2,1-3H3;5,15H,1-4H2;1H
InChIKeyDSXZDJNFSVYAQB-UHFFFAOYSA-N
XLogP5.94
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.17
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate
CID 157297279
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane
CID 158050921
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane;2,2,2-trifluoroacetic acid;1,1,1-trifluoropropan-2-one
CID 158206245
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 158720015
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 158720016
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 158926729
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;chloromethane;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane;propan-2-yl acetate;dihydrochloride
CID 159639561
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 161786144
Tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride
CID 167612375
Tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 174209702
Tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride
CID 174209848
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride
CID 158852002

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride?
The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride (CID 159790616) is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1.
What is the InChIKey of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride?
The InChIKey is DSXZDJNFSVYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O4.C9H18N2O2.C8H10F6N2O2.ClH/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16;/h8H,4-7H2,1-3H3;10H,4-7H2,1-3H3;5,15H,1-4H2;1H.
What are the key properties of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride?
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride has a molecular weight of 883.17 g/mol, XLogP of 5.94, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 159790616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).