tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C21H39N3O4 — CID 112721923

IUPACtert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(CNC(=O)OC(C)(C)C)C12CCNCC2
InChIInChI=1S/C21H39N3O4/c1-15-13-24(18(26)28-20(5,6)7)14-16(21(15)8-10-22-11-9-21)12-23-17(25)27-19(2,3)4/h15-16,22H,8-14H2,1-7H3,(H,23,25)
InChIKeyIKJIFXRAASUOQI-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 112721923) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID112721923
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Nametert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(CNC(=O)OC(C)(C)C)C12CCNCC2
InChIInChI=1S/C21H39N3O4/c1-15-13-24(18(26)28-20(5,6)7)14-16(21(15)8-10-22-11-9-21)12-23-17(25)27-19(2,3)4/h15-16,22H,8-14H2,1-7H3,(H,23,25)
InChIKeyIKJIFXRAASUOQI-UHFFFAOYSA-N
XLogP3.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 112721923) is tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(CNC(=O)OC(C)(C)C)C12CCNCC2.
What is the InChIKey of tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is IKJIFXRAASUOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-15-13-24(18(26)28-20(5,6)7)14-16(21(15)8-10-22-11-9-21)12-23-17(25)27-19(2,3)4/h15-16,22H,8-14H2,1-7H3,(H,23,25).
What are the key properties of tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 112721923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).