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

C39H74N6O4 — CID 158113129

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C15H28N2O2.C14H26N2O2.C10H20N2/c1-14(2,3)19-13(18)17-11-7-15(8-12-17)5-9-16(4)10-6-15;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-12-8-4-10(5-9-12)2-6-11-7-3-10/h5-12H2,1-4H3;15H,4-11H2,1-3H3;11H,2-9H2,1H3
InChIKeyFQRGWIKKFRHBPC-UHFFFAOYSA-N
MW691.06 g/mol
LogP6.20
Rot. Bonds

About 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

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 (PubChem CID 158113129) has the molecular formula C39H74N6O4 and a molecular weight of 691.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158113129
Molecular FormulaC39H74N6O4
Molecular Weight691.06 g/mol
Exact Mass690.58
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C15H28N2O2.C14H26N2O2.C10H20N2/c1-14(2,3)19-13(18)17-11-7-15(8-12-17)5-9-16(4)10-6-15;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-12-8-4-10(5-9-12)2-6-11-7-3-10/h5-12H2,1-4H3;15H,4-11H2,1-3H3;11H,2-9H2,1H3
InChIKeyFQRGWIKKFRHBPC-UHFFFAOYSA-N
XLogP6.20
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.06
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66661078
Methyl 4-[[4-(aminomethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 157103774
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157284720
Tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;4-ethyl-1-methylpiperidine;4-ethylpiperidine;methane;1-methyl-4-propan-2-ylpiperidine;1-methyl-3-propylpiperidine;1-methyl-4-propylpiperidine;4-propan-2-ylpiperidine;4-propylpiperidine
CID 157711406
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;methane;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157734607
bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
CID 158040858
Tert-butyl 3-azaspiro[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;molecular iodine;triiodide;hydroiodide
CID 158199487
Tert-butyl 2-methylpiperidine-1-carboxylate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;methane;2-methylpiperidine;4-methylpiperidine
CID 158214541
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
CID 158473776
Tert-butyl 4-methylpiperidine-1-carboxylate;1,3-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;4-methylpiperidine;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 158835368
Tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine
CID 159908996

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.CN1CCC2(CCNCC2)CC1.
What is the InChIKey of 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?
The InChIKey is FQRGWIKKFRHBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2.C14H26N2O2.C10H20N2/c1-14(2,3)19-13(18)17-11-7-15(8-12-17)5-9-16(4)10-6-15;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-12-8-4-10(5-9-12)2-6-11-7-3-10/h5-12H2,1-4H3;15H,4-11H2,1-3H3;11H,2-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 691.06 g/mol, XLogP of 6.20, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158113129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).