tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C20H30N2O3 — CID 170979647

IUPACtert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(O)cc1)CC2
InChIInChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)22-14-10-20(11-15-22)8-12-21(13-9-20)16-4-6-17(23)7-5-16/h4-7,23H,8-15H2,1-3H3
InChIKeyREEAUINQJFOFQO-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 170979647) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID170979647
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(O)cc1)CC2
InChIInChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)22-14-10-20(11-15-22)8-12-21(13-9-20)16-4-6-17(23)7-5-16/h4-7,23H,8-15H2,1-3H3
InChIKeyREEAUINQJFOFQO-UHFFFAOYSA-N
XLogP4.01
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 9-(1-methyl-6-oxopyridazin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 130449700
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 155894204
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 170979647) is tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(O)cc1)CC2.
What is the InChIKey of tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is REEAUINQJFOFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)22-14-10-20(11-15-22)8-12-21(13-9-20)16-4-6-17(23)7-5-16/h4-7,23H,8-15H2,1-3H3.
What are the key properties of tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 170979647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).