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

C38H70N6O6 — CID 167664390

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2(CCNCC2)C1.CC(C)(C)OC(=O)N1CCC2(CC1)CNC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C14H26N2O2.2C12H22N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12/h15H,4-11H2,1-3H3;2*13H,4-9H2,1-3H3
InChIKeySKLCNYMPRRWMEQ-UHFFFAOYSA-N
MW707.01 g/mol
LogP5.60
Rot. Bonds

About 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

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 (PubChem CID 167664390) has the molecular formula C38H70N6O6 and a molecular weight of 707.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167664390
Molecular FormulaC38H70N6O6
Molecular Weight707.01 g/mol
Exact Mass706.54
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2(CCNCC2)C1.CC(C)(C)OC(=O)N1CCC2(CC1)CNC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C14H26N2O2.2C12H22N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12/h15H,4-11H2,1-3H3;2*13H,4-9H2,1-3H3
InChIKeySKLCNYMPRRWMEQ-UHFFFAOYSA-N
XLogP5.60
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66660935
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 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane
CID 158113129
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 9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 160436418
Tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 161121810
Tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
CID 164997417
Tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 165064121
3-(Azetidin-3-yl)-1-methylpiperidine;tert-butyl 3-(1-methylpiperidin-3-yl)azetidine-1-carboxylate;tert-butyl 3-piperidin-3-ylazetidine-1-carboxylate;hydrochloride
CID 168421492
Tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175732852
CID 171687217
CID 171687217

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.CC(C)(C)OC(=O)N1CCC2(CC1)CNC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.
What is the InChIKey of 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?
The InChIKey is SKLCNYMPRRWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2.2C12H22N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12/h15H,4-11H2,1-3H3;2*13H,4-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 707.01 g/mol, XLogP of 5.60, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167664390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).