tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate

C20H27FO3 — CID 146428007

IUPACtert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1cc(F)ccc1C1CCC2(CC2)CO1
InChIInChI=1S/C20H27FO3/c1-13(18(22)24-19(2,3)4)16-11-14(21)5-6-15(16)17-7-8-20(9-10-20)12-23-17/h5-6,11,13,17H,7-10,12H2,1-4H3
InChIKeyPMZMCRDDKLOWEO-UHFFFAOYSA-N
MW334.43 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate

tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate (PubChem CID 146428007) has the molecular formula C20H27FO3 and a molecular weight of 334.43 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate
PubChem CID146428007
Molecular FormulaC20H27FO3
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1cc(F)ccc1C1CCC2(CC2)CO1
InChIInChI=1S/C20H27FO3/c1-13(18(22)24-19(2,3)4)16-11-14(21)5-6-15(16)17-7-8-20(9-10-20)12-23-17/h5-6,11,13,17H,7-10,12H2,1-4H3
InChIKeyPMZMCRDDKLOWEO-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate
CID 146417593
2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate
CID 158276986
tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate
CID 146417272
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
CID 146486071
tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate
CID 106763332
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
(2S)-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 160735075
tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate
CID 146417489
tert-butyl N-[[1-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]azetidin-2-yl]methyl]carbamate
CID 162353304
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate (CID 146428007) is tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate is CC(C(=O)OC(C)(C)C)c1cc(F)ccc1C1CCC2(CC2)CO1.
What is the InChIKey of tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate?
The InChIKey is PMZMCRDDKLOWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO3/c1-13(18(22)24-19(2,3)4)16-11-14(21)5-6-15(16)17-7-8-20(9-10-20)12-23-17/h5-6,11,13,17H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate?
tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate has a molecular weight of 334.43 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate is sourced from PubChem (CID 146428007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).