tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate

C18H33NO4 — CID 171548505

IUPACtert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C(CO)CO)CC2)CC1
InChIInChI=1S/C18H33NO4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)6-4-14(5-7-18)15(12-20)13-21/h14-15,20-21H,4-13H2,1-3H3
InChIKeySTDCHRYDMUUXKT-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 171548505) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID171548505
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C(CO)CO)CC2)CC1
InChIInChI=1S/C18H33NO4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)6-4-14(5-7-18)15(12-20)13-21/h14-15,20-21H,4-13H2,1-3H3
InChIKeySTDCHRYDMUUXKT-UHFFFAOYSA-N
XLogP2.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate (CID 171548505) is tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(C(CO)CO)CC2)CC1.
What is the InChIKey of tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is STDCHRYDMUUXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)6-4-14(5-7-18)15(12-20)13-21/h14-15,20-21H,4-13H2,1-3H3.
What are the key properties of tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171548505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).