tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

C20H28FNO4 — CID 126740934

IUPACtert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)CC(c1cccc(F)c1)O2
InChIInChI=1S/C20H28FNO4/c1-19(2,3)26-18(24)22-9-7-20(8-10-22)13-16(23)12-17(25-20)14-5-4-6-15(21)11-14/h4-6,11,16-17,23H,7-10,12-13H2,1-3H3
InChIKeyHPHLKZNBXCKROS-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 126740934) has the molecular formula C20H28FNO4 and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
PubChem CID126740934
Molecular FormulaC20H28FNO4
Molecular Weight365.45 g/mol
Exact Mass365.20
IUPAC Nametert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)CC(c1cccc(F)c1)O2
InChIInChI=1S/C20H28FNO4/c1-19(2,3)26-18(24)22-9-7-20(8-10-22)13-16(23)12-17(25-20)14-5-4-6-15(21)11-14/h4-6,11,16-17,23H,7-10,12-13H2,1-3H3
InChIKeyHPHLKZNBXCKROS-UHFFFAOYSA-N
XLogP3.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
(4-fluoro-2-hydroxyphenyl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154566636
tert-butyl (3R)-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67402632
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
(3-fluoro-4-hydroxyphenyl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154818101
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (CID 126740934) is tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(O)CC(c1cccc(F)c1)O2.
What is the InChIKey of tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is HPHLKZNBXCKROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO4/c1-19(2,3)26-18(24)22-9-7-20(8-10-22)13-16(23)12-17(25-20)14-5-4-6-15(21)11-14/h4-6,11,16-17,23H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126740934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).