tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate

C17H23FO4 — CID 146486184

IUPACtert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(F)ccc1CO[C@H]1CCOC1
InChIInChI=1S/C17H23FO4/c1-17(2,3)22-16(19)9-13-8-14(18)5-4-12(13)10-21-15-6-7-20-11-15/h4-5,8,15H,6-7,9-11H2,1-3H3/t15-/m0/s1
InChIKeyJISWDDXAVPKVEW-HNNXBMFYSA-N
MW310.37 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate

tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate (PubChem CID 146486184) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate
PubChem CID146486184
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Nametert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(F)ccc1CO[C@H]1CCOC1
InChIInChI=1S/C17H23FO4/c1-17(2,3)22-16(19)9-13-8-14(18)5-4-12(13)10-21-15-6-7-20-11-15/h4-5,8,15H,6-7,9-11H2,1-3H3/t15-/m0/s1
InChIKeyJISWDDXAVPKVEW-HNNXBMFYSA-N
XLogP3.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
CID 107903450
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556693
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
CID 122199847
4-fluoro-N-[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]-2-(trifluoromethyl)benzamide
CID 124574185
tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
CID 118560205
tert-butyl N-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]carbamate
CID 140925195
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
1-(3-fluorophenyl)-2-(oxolan-3-yloxy)ethanone
CID 63559072
3-(oxolan-3-yloxymethyl)thiophene-2-carboxylic acid
CID 63641042
N-[[2-(oxolan-3-yloxymethyl)phenyl]methyl]ethanamine
CID 63557703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate (CID 146486184) is tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1cc(F)ccc1CO[C@H]1CCOC1.
What is the InChIKey of tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate?
The InChIKey is JISWDDXAVPKVEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-17(2,3)22-16(19)9-13-8-14(18)5-4-12(13)10-21-15-6-7-20-11-15/h4-5,8,15H,6-7,9-11H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate?
tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate has a molecular weight of 310.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate is sourced from PubChem (CID 146486184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).