tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

C22H29NO4 — CID 57493828

IUPACtert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(C#Cc1ccccc1)CCO2
InChIInChI=1S/C22H29NO4/c1-20(2,3)27-19(24)23-14-11-22(12-15-23)17-21(25,13-16-26-22)10-9-18-7-5-4-6-8-18/h4-8,25H,11-17H2,1-3H3
InChIKeyBEKOSIWPELRVEO-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.35
Rot. Bonds

About tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 57493828) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
PubChem CID57493828
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Nametert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(C#Cc1ccccc1)CCO2
InChIInChI=1S/C22H29NO4/c1-20(2,3)27-19(24)23-14-11-22(12-15-23)17-21(25,13-16-26-22)10-9-18-7-5-4-6-8-18/h4-8,25H,11-17H2,1-3H3
InChIKeyBEKOSIWPELRVEO-UHFFFAOYSA-N
XLogP3.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
tert-butyl 4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171919158
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate
CID 86730455
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (CID 57493828) is tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(C#Cc1ccccc1)CCO2.
What is the InChIKey of tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is BEKOSIWPELRVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-20(2,3)27-19(24)23-14-11-22(12-15-23)17-21(25,13-16-26-22)10-9-18-7-5-4-6-8-18/h4-8,25H,11-17H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-(2-phenylethynyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 57493828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).