tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate

C15H22FNO6S — CID 175231637

IUPACtert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)COc1cccc(S(C)(=O)=O)c1F
InChIInChI=1S/C15H22FNO6S/c1-15(2,3)23-14(19)17-8-10(18)9-22-11-6-5-7-12(13(11)16)24(4,20)21/h5-7,10,18H,8-9H2,1-4H3,(H,17,19)
InChIKeyFWQQOYMVBLHSRL-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.49
Rot. Bonds6

About tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate

tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate (PubChem CID 175231637) has the molecular formula C15H22FNO6S and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate
PubChem CID175231637
Molecular FormulaC15H22FNO6S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Nametert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)COc1cccc(S(C)(=O)=O)c1F
InChIInChI=1S/C15H22FNO6S/c1-15(2,3)23-14(19)17-8-10(18)9-22-11-6-5-7-12(13(11)16)24(4,20)21/h5-7,10,18H,8-9H2,1-4H3,(H,17,19)
InChIKeyFWQQOYMVBLHSRL-UHFFFAOYSA-N
XLogP1.49
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate
CID 159678975
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[2-hydroxy-3-(pyridin-2-ylsulfonylamino)propyl]carbamate
CID 58981687
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
CID 123182346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate (CID 175231637) is tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)COc1cccc(S(C)(=O)=O)c1F.
What is the InChIKey of tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate?
The InChIKey is FWQQOYMVBLHSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO6S/c1-15(2,3)23-14(19)17-8-10(18)9-22-11-6-5-7-12(13(11)16)24(4,20)21/h5-7,10,18H,8-9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate?
tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate has a molecular weight of 363.41 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-fluoro-3-methylsulfonylphenoxy)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 175231637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).