tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate

C51H96N6O6 — CID 162052834

IUPACtert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)N1CCC2(CCCN(C(=O)OC(C)(C)C)C2)CC1.CC(C)N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)N1CCCC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/3C17H32N2O2/c1-14(2)18-10-6-17(7-11-18)8-12-19(13-9-17)15(20)21-16(3,4)5;1-14(2)19-10-6-7-17(13-19)8-11-18(12-9-17)15(20)21-16(3,4)5;1-14(2)18-11-8-17(9-12-18)7-6-10-19(13-17)15(20)21-16(3,4)5/h3*14H,6-13H2,1-5H3
InChIKeyYYTUUDGTYXAGLM-UHFFFAOYSA-N
MW889.37 g/mol
LogP10.52
Rot. Bonds3

About tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 162052834) has the molecular formula C51H96N6O6 and a molecular weight of 889.37 g/mol. Its IUPAC name is tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID162052834
Molecular FormulaC51H96N6O6
Molecular Weight889.37 g/mol
Exact Mass888.74
IUPAC Nametert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)N1CCC2(CCCN(C(=O)OC(C)(C)C)C2)CC1.CC(C)N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)N1CCCC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/3C17H32N2O2/c1-14(2)18-10-6-17(7-11-18)8-12-19(13-9-17)15(20)21-16(3,4)5;1-14(2)19-10-6-7-17(13-19)8-11-18(12-9-17)15(20)21-16(3,4)5;1-14(2)18-11-8-17(9-12-18)7-6-10-19(13-17)15(20)21-16(3,4)5/h3*14H,6-13H2,1-5H3
InChIKeyYYTUUDGTYXAGLM-UHFFFAOYSA-N
XLogP10.52
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.37
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 162052834) is tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)N1CCC2(CCCN(C(=O)OC(C)(C)C)C2)CC1.CC(C)N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)N1CCCC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is YYTUUDGTYXAGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H32N2O2/c1-14(2)18-10-6-17(7-11-18)8-12-19(13-9-17)15(20)21-16(3,4)5;1-14(2)19-10-6-7-17(13-19)8-11-18(12-9-17)15(20)21-16(3,4)5;1-14(2)18-11-8-17(9-12-18)7-6-10-19(13-17)15(20)21-16(3,4)5/h3*14H,6-13H2,1-5H3.
What are the key properties of tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 889.37 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate;tert-butyl 9-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 162052834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).