tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate

C14H20FNO4 — CID 70032049

IUPACtert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(O)c(F)c1
InChIInChI=1S/C14H20FNO4/c1-14(2,3)20-13(19)16-10(8-17)6-9-4-5-12(18)11(15)7-9/h4-5,7,10,17-18H,6,8H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyUSULFOYRSYTXJD-JTQLQIEISA-N
MW285.31 g/mol
LogP1.96
Rot. Bonds4

About tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 70032049) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
PubChem CID70032049
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Nametert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(O)c(F)c1
InChIInChI=1S/C14H20FNO4/c1-14(2,3)20-13(19)16-10(8-17)6-9-4-5-12(18)11(15)7-9/h4-5,7,10,17-18H,6,8H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyUSULFOYRSYTXJD-JTQLQIEISA-N
XLogP1.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159813720
tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158637977
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate
CID 107686110
tert-butyl N-[1-[4-(tert-butylsulfamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate
CID 10861991
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
CID 84712221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate (CID 70032049) is tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(O)c(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is USULFOYRSYTXJD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20FNO4/c1-14(2,3)20-13(19)16-10(8-17)6-9-4-5-12(18)11(15)7-9/h4-5,7,10,17-18H,6,8H2,1-3H3,(H,16,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 285.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 70032049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).