tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate

C12H16BrFN2O2 — CID 90451676

IUPACtert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2/c1-7(16-11(17)18-12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,16,17)/t7-/m0/s1
InChIKeyHKXACTQRBSSCDB-ZETCQYMHSA-N
MW319.17 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate (PubChem CID 90451676) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate
PubChem CID90451676
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Nametert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2/c1-7(16-11(17)18-12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,16,17)/t7-/m0/s1
InChIKeyHKXACTQRBSSCDB-ZETCQYMHSA-N
XLogP3.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate (CID 90451676) is tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ncc(Br)cc1F.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate?
The InChIKey is HKXACTQRBSSCDB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-7(16-11(17)18-12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,16,17)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate has a molecular weight of 319.17 g/mol, XLogP of 3.57, 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-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 90451676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).