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

C12H17BrN2O2 — CID 177202082

IUPACtert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C12H17BrN2O2/c1-8(9-6-5-7-10(13)15-9)14-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,16)/t8-/m0/s1
InChIKeyTZOGZPMIEZIKIR-QMMMGPOBSA-N
MW301.18 g/mol
LogP3.43
Rot. Bonds2

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

tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate (PubChem CID 177202082) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
PubChem CID177202082
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nametert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C12H17BrN2O2/c1-8(9-6-5-7-10(13)15-9)14-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,16)/t8-/m0/s1
InChIKeyTZOGZPMIEZIKIR-QMMMGPOBSA-N
XLogP3.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
CID 170577042
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate
CID 72659497
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate
CID 72659489
tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
tert-butyl N-[1-(1,8-naphthyridin-2-yl)ethyl]carbamate
CID 57185264
tert-butyl N-[(2R)-1-[[2-(6-bromo-2-pyridinyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58706929
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
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-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate (CID 177202082) is tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate?
The InChIKey is TZOGZPMIEZIKIR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(9-6-5-7-10(13)15-9)14-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,16)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate has a molecular weight of 301.18 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 177202082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).