tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate

C21H29FN2O3 — CID 151627135

IUPACtert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCc1cc(F)ccc1C1CNC(=O)CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H29FN2O3/c1-14-11-15(22)5-6-16(14)17-13-23-18(25)12-21(17)7-9-24(10-8-21)19(26)27-20(2,3)4/h5-6,11,17H,7-10,12-13H2,1-4H3,(H,23,25)
InChIKeyQPSVDNWWZUHLRX-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 151627135) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID151627135
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Nametert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCc1cc(F)ccc1C1CNC(=O)CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H29FN2O3/c1-14-11-15(22)5-6-16(14)17-13-23-18(25)12-21(17)7-9-24(10-8-21)19(26)27-20(2,3)4/h5-6,11,17H,7-10,12-13H2,1-4H3,(H,23,25)
InChIKeyQPSVDNWWZUHLRX-UHFFFAOYSA-N
XLogP3.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566777
tert-butyl 5-(2-cyclobutyloxy-4-fluorophenyl)-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate
CID 151194812
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
tert-butyl 7-fluorospiro[2,4-dihydro-1H-quinoline-3,4'-piperidine]-1'-carboxylate
CID 66570818
tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155896343
(5R)-5-(4-fluorophenyl)-9-[(2S)-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150087990
tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 21029362
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate (CID 151627135) is tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate is Cc1cc(F)ccc1C1CNC(=O)CC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is QPSVDNWWZUHLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-14-11-15(22)5-6-16(14)17-13-23-18(25)12-21(17)7-9-24(10-8-21)19(26)27-20(2,3)4/h5-6,11,17H,7-10,12-13H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 376.47 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 151627135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).