2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate

C27H36F12N4O6 — CID 159492278

IUPAC2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CNC2
InChIInChI=1S/C16H22F6N2O4.C11H14F6N2O2/c1-13(2,3)28-12(26)24-8-14(9-24)4-6-23(7-5-14)11(25)27-10(15(17,18)19)16(20,21)22;12-10(13,14)7(11(15,16)17)21-8(20)19-3-1-9(2-4-19)5-18-6-9/h10H,4-9H2,1-3H3;7,18H,1-6H2
InChIKeyLYIOIXDBZVHBEZ-UHFFFAOYSA-N
MW740.58 g/mol
LogP6.25
Rot. Bonds2

About 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate

2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 159492278) has the molecular formula C27H36F12N4O6 and a molecular weight of 740.58 g/mol. Its IUPAC name is 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID159492278
Molecular FormulaC27H36F12N4O6
Molecular Weight740.58 g/mol
Exact Mass740.24
IUPAC Name2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CNC2
InChIInChI=1S/C16H22F6N2O4.C11H14F6N2O2/c1-13(2,3)28-12(26)24-8-14(9-24)4-6-23(7-5-14)11(25)27-10(15(17,18)19)16(20,21)22;12-10(13,14)7(11(15,16)17)21-8(20)19-3-1-9(2-4-19)5-18-6-9/h10H,4-9H2,1-3H3;7,18H,1-6H2
InChIKeyLYIOIXDBZVHBEZ-UHFFFAOYSA-N
XLogP6.25
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.58
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 159374961
Tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonane
CID 159465603
7-Boc-5,5-difluoro-2,7-diazaspiro[3.5]nonane hemioxalate
CID 172639617
Tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;2-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonane
CID 159195605
Tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175732852

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 159492278) is 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CNC2.
What is the InChIKey of 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is LYIOIXDBZVHBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6N2O4.C11H14F6N2O2/c1-13(2,3)28-12(26)24-8-14(9-24)4-6-23(7-5-14)11(25)27-10(15(17,18)19)16(20,21)22;12-10(13,14)7(11(15,16)17)21-8(20)19-3-1-9(2-4-19)5-18-6-9/h10H,4-9H2,1-3H3;7,18H,1-6H2.
What are the key properties of 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate?
2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 740.58 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 159492278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).