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

C31H46F12N4O7 — CID 159374961

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22F6N2O4.C12H22N2O2.C3H2F6O/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;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;4-2(5,6)1(10)3(7,8)9/h10H,4-9H2,1-3H3;13H,4-9H2,1-3H3;1,10H
InChIKeyLKEVKBPLMUXYLH-UHFFFAOYSA-N
MW814.71 g/mol
LogP7.03
Rot. Bonds1

About 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

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 (PubChem CID 159374961) has the molecular formula C31H46F12N4O7 and a molecular weight of 814.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159374961
Molecular FormulaC31H46F12N4O7
Molecular Weight814.71 g/mol
Exact Mass814.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22F6N2O4.C12H22N2O2.C3H2F6O/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;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;4-2(5,6)1(10)3(7,8)9/h10H,4-9H2,1-3H3;13H,4-9H2,1-3H3;1,10H
InChIKeyLKEVKBPLMUXYLH-UHFFFAOYSA-N
XLogP7.03
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.71
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-methyl-N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 158998920
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
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
tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 161390819
7-Boc-5,5-difluoro-2,7-diazaspiro[3.5]nonane hemioxalate
CID 172639617
Tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxylate;methanol;7-methyl-2,7-diazaspiro[3.5]nonane
CID 157817260
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LKEVKBPLMUXYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6N2O4.C12H22N2O2.C3H2F6O/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;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;4-2(5,6)1(10)3(7,8)9/h10H,4-9H2,1-3H3;13H,4-9H2,1-3H3;1,10H.
What are the key properties of 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?
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 has a molecular weight of 814.71 g/mol, XLogP of 7.03, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159374961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).