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

C35H62F4N6O4 — CID 159195605

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(CC(F)F)C2.CC(C)(C)OC(=O)N1CCC2(CC1)CNC2.FC(F)CN1CC2(CCNCC2)C1
InChIInChI=1S/C14H24F2N2O2.C12H22N2O2.C9H16F2N2/c1-13(2,3)20-12(19)18-6-4-14(5-7-18)9-17(10-14)8-11(15)16;1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12;10-8(11)5-13-6-9(7-13)1-3-12-4-2-9/h11H,4-10H2,1-3H3;13H,4-9H2,1-3H3;8,12H,1-7H2
InChIKeyKOPUPRQHJWCLMB-UHFFFAOYSA-N
MW706.91 g/mol
LogP5.13
Rot. Bonds4

About 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

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 (PubChem CID 159195605) has the molecular formula C35H62F4N6O4 and a molecular weight of 706.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159195605
Molecular FormulaC35H62F4N6O4
Molecular Weight706.91 g/mol
Exact Mass706.48
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(CC(F)F)C2.CC(C)(C)OC(=O)N1CCC2(CC1)CNC2.FC(F)CN1CC2(CCNCC2)C1
InChIInChI=1S/C14H24F2N2O2.C12H22N2O2.C9H16F2N2/c1-13(2,3)20-12(19)18-6-4-14(5-7-18)9-17(10-14)8-11(15)16;1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12;10-8(11)5-13-6-9(7-13)1-3-12-4-2-9/h11H,4-10H2,1-3H3;13H,4-9H2,1-3H3;8,12H,1-7H2
InChIKeyKOPUPRQHJWCLMB-UHFFFAOYSA-N
XLogP5.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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 4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3,3-difluoropiperidine-1-carboxylate
CID 176107008
tert-butyl (4S)-4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3,3-difluoropiperidine-1-carboxylate
CID 176107310
tert-butyl (4R)-4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3,3-difluoropiperidine-1-carboxylate
CID 176107532
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;3,3-difluoropiperidine
CID 176558582
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-2-carboxylate;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167664390
Tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175732852

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CC1)CN(CC(F)F)C2.CC(C)(C)OC(=O)N1CCC2(CC1)CNC2.FC(F)CN1CC2(CCNCC2)C1.
What is the InChIKey of 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?
The InChIKey is KOPUPRQHJWCLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O2.C12H22N2O2.C9H16F2N2/c1-13(2,3)20-12(19)18-6-4-14(5-7-18)9-17(10-14)8-11(15)16;1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12;10-8(11)5-13-6-9(7-13)1-3-12-4-2-9/h11H,4-10H2,1-3H3;13H,4-9H2,1-3H3;8,12H,1-7H2.
What are the key properties of 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?
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 has a molecular weight of 706.91 g/mol, XLogP of 5.13, 4 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-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 is sourced from PubChem (CID 159195605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).