tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate

C13H17BrFNO3 — CID 118054562

IUPACtert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(18)16-11(7-17)8-4-9(14)6-10(15)5-8/h4-6,11,17H,7H2,1-3H3,(H,16,18)/t11-/m1/s1
InChIKeyHGLSSZBRIYUHFT-LLVKDONJSA-N
MW334.19 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 118054562) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
PubChem CID118054562
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Nametert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(18)16-11(7-17)8-4-9(14)6-10(15)5-8/h4-6,11,17H,7H2,1-3H3,(H,16,18)/t11-/m1/s1
InChIKeyHGLSSZBRIYUHFT-LLVKDONJSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate (CID 118054562) is tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is HGLSSZBRIYUHFT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(18)16-11(7-17)8-4-9(14)6-10(15)5-8/h4-6,11,17H,7H2,1-3H3,(H,16,18)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 334.19 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 118054562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).