tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate

C13H17BrClNO2 — CID 162342857

IUPACtert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1c(Cl)cccc1Br
InChIInChI=1S/C13H17BrClNO2/c1-8(16-12(17)18-13(2,3)4)11-9(14)6-5-7-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyLFWIEVXRKZZLBW-QMMMGPOBSA-N
MW334.64 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate (PubChem CID 162342857) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
PubChem CID162342857
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Nametert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1c(Cl)cccc1Br
InChIInChI=1S/C13H17BrClNO2/c1-8(16-12(17)18-13(2,3)4)11-9(14)6-5-7-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyLFWIEVXRKZZLBW-QMMMGPOBSA-N
XLogP4.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 139886108
tert-butyl N-[1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248714
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate
CID 134238184
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate (CID 162342857) is tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1c(Cl)cccc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate?
The InChIKey is LFWIEVXRKZZLBW-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-8(16-12(17)18-13(2,3)4)11-9(14)6-5-7-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate has a molecular weight of 334.64 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 162342857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).