tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate

C23H34FN3O5 — CID 155896343

IUPACtert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCOCCCOc1cc(F)ccc1C1CNC(=O)NC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H34FN3O5/c1-22(2,3)32-21(29)27-10-8-23(9-11-27)18(15-25-20(28)26-23)17-7-6-16(24)14-19(17)31-13-5-12-30-4/h6-7,14,18H,5,8-13,15H2,1-4H3,(H2,25,26,28)
InChIKeyKQAFCHASERAYRT-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate

tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 155896343) has the molecular formula C23H34FN3O5 and a molecular weight of 451.54 g/mol. Its IUPAC name is tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID155896343
Molecular FormulaC23H34FN3O5
Molecular Weight451.54 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCOCCCOc1cc(F)ccc1C1CNC(=O)NC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H34FN3O5/c1-22(2,3)32-21(29)27-10-8-23(9-11-27)18(15-25-20(28)26-23)17-7-6-16(24)14-19(17)31-13-5-12-30-4/h6-7,14,18H,5,8-13,15H2,1-4H3,(H2,25,26,28)
InChIKeyKQAFCHASERAYRT-UHFFFAOYSA-N
XLogP3.41
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(2-cyclobutyloxy-4-fluorophenyl)-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate
CID 151194812
tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151627135
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl 7-fluorospiro[2,4-dihydro-1H-quinoline-3,4'-piperidine]-1'-carboxylate
CID 66570818
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 150768976
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate (CID 155896343) is tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate is COCCCOc1cc(F)ccc1C1CNC(=O)NC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is KQAFCHASERAYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O5/c1-22(2,3)32-21(29)27-10-8-23(9-11-27)18(15-25-20(28)26-23)17-7-6-16(24)14-19(17)31-13-5-12-30-4/h6-7,14,18H,5,8-13,15H2,1-4H3,(H2,25,26,28).
What are the key properties of tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 155896343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).